Hydrogen peroxide

Names and Identifiers

Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

7722-84-1 [RN]

dihydrogen peroxide

H2O2 [Formula]

Hioxyl

HOOH [Formula]

Hydrogen peroxide [Wiki] [USP] [ACD/IUPAC Name] [ACD/Index Name]

Hydrogen peroxide (8CI)

Hydrogenperoxid [German] [ACD/IUPAC Name]

hydrogenperoxide

Lensan A

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

16911_FLUKA [DBID]

18304_RIEDEL [DBID]

18312_RIEDEL [DBID]

216763_SIAL [DBID]

31642_RIEDEL [DBID]

316989_SIAL [DBID]

323381_SIAL [DBID]

349887_SIAL [DBID]

40267_RIEDEL [DBID]

40287_RIEDEL [DBID]

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Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

-40 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/HY/hydrogen_peroxide_50pc.html

-26 °C Alfa Aesar L13235, L14000

Experimental Boiling Point:

286 F (141.1111 °C) NIOSH MX0900000

126 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/HY/hydrogen_peroxide_50pc.html

107 °C Alfa Aesar L13235, L14000

Experimental Ionization Potent:

10.54 Ev NIOSH MX0900000
Experimental Freezing Point:

12 F (-11.1111 °C) NIOSH MX0900000

Experimental Gravity:

1.1 g/mL Alfa Aesar L13235, L14000

1.13 g/mL Alfa Aesar L13235, L14000

Experimental Refraction Index:

1.335 Alfa Aesar L14000, L13235
Experimental Solubility:

Miscible NIOSH MX0900000

Miscellaneous

Appearance:

Colorless liquid with a slightly sharp odor. [Note: The pure compound is a crystalline solid below 12F. Often used in an aqueous solution.] NIOSH MX0900000

colourless liquid Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/HY/hydrogen_peroxide_50pc.html

Stability:

Slightly unstable - will very slowly decompose. Decomposition ispromoted by catalysts and heating, so store cool. Light sensitive, keepin the dark. May contain stabilizer. Reacts with rust, brass, zin c, nickel, finely powderedmetals, copper and iron and their alloys. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/HY/hydrogen_peroxide_3pc.html

Toxicity:

ORL-RAT LD50 910 mg kg-1 Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/HY/hydrogen_peroxide_50pc.html

Safety:

0 Alfa Aesar 23284

17-26-28-36/37/39-45 Alfa Aesar L13235, L14000

22-37/38-41 Alfa Aesar L13235, L14000

8/22/1941 12:00:00 AM Alfa Aesar L13235, L14000

HARMFUL / IRRITANT Alfa Aesar L13235, L14000

Safety glasses. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/HY/hydrogen_peroxide_3pc.html

First-Aid:

Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH MX0900000

Exposure Routes:

inhalation, ingestion, skin and/or eye contact NIOSH MX0900000

Symptoms:

Irritation eyes, nose, throat; corneal ulcer; erythema (skin redness), skin vesiculation; bleaching hair NIOSH MX0900000

Target Organs:

Eyes, skin, respiratory system NIOSH MX0900000

Incompatibility:

Oxidizable materials, iron, copper, brass, bronze, chromium, zinc, lead, silver, manganese. [Note: Contact with combustible material may result in SPONTANEOUS combustion.] NIOSH MX0900000

Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH MX0900000

Exposure Limits:

NIOSH REL : TWA 1 ppm (1.4 mg/m 3 ) OSHA PEL : TWA 1 ppm (1.4 mg/m 3 ) NIOSH MX0900000

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-0.43±0.48	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.43	ACD/LogD (pH 7.4):	-0.43
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	1	Polar Surface Area:	40.46 Å²
Index of Refraction:	1.354	Molar Refractivity:	5.1±0.3 cm³
Molar Volume:	23.5±3.0 cm³	Polarizability:	2.0±0.5 10^-24cm³
Surface Tension:	60.3±3.0 dyne/cm	Density:	1.4±0.1 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	45.1±6.0 kJ/mol
Boiling Point:	150.2±9.0 °C at 760 mmHg	Vapour Pressure:	1.5±0.6 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -0.43 deg C
    BP  (exp database):  152 deg C
    VP  (exp database):  1.97E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.57 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  RADDING,SB ET AL. (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60379 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RADDING,SB ET AL. (1977)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.57  (KowWin est)
  Log Kaw used:  -6.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7314
   Biowin2 (Non-Linear Model)     :   0.9259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1240  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7987  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6109
   Biowin6 (MITI Non-Linear Model):   0.8240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  263 Pa (1.97 mm Hg)
  Log Koa (Koawin est  ): 4.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-008 
       Octanol/air (Koa) model:  7.59E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-007 
       Mackay model           :  9.14E-007 
       Octanol/air (Koa) model:  6.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0000 E-12 cm3/molecule-sec
      Half-Life =     1.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.603E+004  hours   (667.9 days)
    Half-Life from Model Lake : 1.749E+005  hours   (7289 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.439           32.1         1000       
   Water     40.2            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0735          3.24e+003    0          
     Persistence Time: 531 hr

Click to predict properties on the Chemicalize site

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Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	1.00
Kinases	SRC, tyrosine kinase SRC	2src	0.98
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.97
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.61
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.49
Metalloenzymes	ADA, adenosine deaminase	1stw	0.35
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.28
Other Enzymes	NA, neuraminidase	1a4g	0.18
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.14
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.07
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.05
Kinases	HSP90, human heat shock protein 90	1uy6	0.03
Other Enzymes	HIVPR, HIV protease	1hpx	0.03
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.02
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Kinases	TK, thymidine kinase	1kim	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00

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