InChI=1/H2O2/c1-2/h1-2H

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Search term: H2O2
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Inherent Properties, Identifiers and References

ChemSpider ID:	763
Empirical Formula:	H₂O₂
Molecular Weight:	34.0147
Nominal Mass:	34 Da
Average Mass:	34.0147 Da
Monoisotopic Mass:	34.005479 Da

Systematic Name:

hydrogen peroxide

SMILES:

OO Copy

InChI:

InChI=1/H2O2/c1-2/h1-2H Copy

InChIKey:

MHAJPDPJQMAIIY-UHFFFAOYAL

Std. InChI:

InChI=1S/H2O2/c1-2/h1-2H Copy

Std. InChIKey:

MHAJPDPJQMAIIY-UHFFFAOYSA-N

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Identifiers

Names and Synonyms
Database ID(s)

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

Hioxyl

Hydrogen Peroxide

Hydrogen peroxide (8CI)

Hydrogen peroxide (USP)

Lensan A

Mirasept

Oxysept

Pegasyl

218625-72-0 [RN]

231-765-0 [EINECS/ELINCS]

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

16911_FLUKA

18304_RIEDEL

18312_RIEDEL

216763_SIAL

31642_RIEDEL

316989_SIAL

323381_SIAL

349887_SIAL

40267_RIEDEL

40287_RIEDEL

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	-0.43	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.42	ACD/LogD (pH 7.4):	-0.42
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
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:	18.46 Å²
Index of Refraction:	1.353	Molar Refractivity:	5.11 cm³
Molar Volume:	23.5 cm³	Polarizability:	2.02 10^-24cm³
Surface Tension:	60.2 dyne/cm	Density:	1.444 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	45.09 kJ/mol
Boiling Point:	150.2 °C at 760 mmHg	Vapour Pressure:	1.48 mmHg at 25°C

                    
 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

User Data

experimental physchem properties

Melting Point: -26

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -26

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -40 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 107

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 107

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 286F

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 126C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Freezing Point: 12F

No description available

Specific Gravity: 1.130

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.100

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.39

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.3350

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.3350

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Solubility: Miscible

No description available

Ionization Potential: 10.54 eV

No description available

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.]

Visual appearance of the given substance.

Appearance: colourless liquid

Visual appearance of the given substance.

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.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 910 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: HARMFUL / IRRITANT

See Chemical Safety

Safety: HARMFUL / IRRITANT

See Chemical Safety

Safety: Safety glasses.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, ingestion, skin and/or eye contact

No description available

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

No description available

Target Organs: Eyes, skin, respiratory system

No description available

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

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench

No description available

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

No description available

Medical Subject Headings Classification

SimBioSys LASSO

RSC Databases