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Nitroethane

ChemSpider ID: 6338
Molecular Formula: C₂H₅NO₂
Average mass: 75.066597 Da
Monoisotopic mass: 75.032028 Da
Systematic name

Nitroethane
SMILES and InChIs

SMILES:

CC[N+](=O)[O-] Copied

Std. InChI:

InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3 Copied

Std. InChIKey:

MCSAJNNLRCFZED-UHFFFAOYSA-N Copied
Cite this record
CSID:6338, http://www.chemspider.com/Chemical-Structure.6338.html (accessed 16:49, May 25, 2013) Copied

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

-89 deg C (-89 °C) Alfa Aesar

Experimental Boiling Point:

112-115 deg C (112-115 °C) Alfa Aesar

237 F (113.8889 °C) NIOSH

114 C (114 °C) Oxford University Chemical Safety Data

Experimental Ionization Potent:

10.88 Ev NIOSH

Experimental Flash Point:

30 deg C (30 °C) Alfa Aesar

(Liquid) Alfa Aesar

82 F (27.7778 °C) NIOSH

31 C (31 °C) Oxford University Chemical Safety Data

Experimental Freezing Point:

-130 F (-90 °C) NIOSH
Experimental Refraction Index:

1.392 Alfa Aesar
Experimental Solubility:

5% NIOSH

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  -90 deg C (-90 °C) J and K Scientific

Miscellaneous

Appearance:

Colorless, oily liquid with a mild, fruity odor. NIOSH

colourless oily liquid with an unpleasant odour Oxford University Chemical Safety Data

Stability:

Contact with a variety of materials may cause fire or explosion,especially if heated. Incompatible with amines, strong acids,strong oxidizing agents, combustible materials, metal oxides, strong bases , alkalies. Oxford University Chemical Safety Data

Toxicity:

IPR-MUS LD50 310 mg kg-1 Oxford University Chemical Safety Data

Safety:

DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar

Safety glasses, good ventilation. Do not heat. Oxford University Chemical Safety Data

First-Aid:

Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH

Exposure Routes:

inhalation, ingestion, skin and/or eye contact NIOSH

Symptoms:

Dermatitis; in animals: lacrimation (discharge of tears); dyspnea (breathing difficulty), pulmonary rales, edema; liver, kidney injury; narcosis NIOSH

Target Organs:

Skin, respiratory system, central nervous system, kidneys, liver NIOSH
Incompatibility:

Amines; strong acids, alkalis & oxidizers; hydrocarbons; combustibles; metal oxides NIOSH

Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH

Exposure Limits:

NIOSH REL : TWA 100 ppm (310 mg/m 3 ) OSHA PEL : TWA 100 ppm (310 mg/m 3 ) NIOSH

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

ACD/LogP:	0.427	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.43	ACD/LogD (pH 7.4):	0.40
ACD/BCF (pH 5.5):	1.24	ACD/BCF (pH 7.4):	1.17
ACD/KOC (pH 5.5):	40.66	ACD/KOC (pH 7.4):	38.13
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	45.82 Å²
Index of Refraction:	1.383	Molar Refractivity:	17.337 cm³
Molar Volume:	74.328 cm³	Polarizability:	6.873 10^-24cm³
Surface Tension:	27.5389995574951 dyne/cm	Density:	1.01 g/cm³
Flash Point:	32.831 °C	Enthalpy of Vaporization:	33.351 kJ/mol
Boiling Point:	109.173 °C at 760 mmHg	Vapour Pressure:	29.4209995269775 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) =  -1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    Subcooled liquid VP: 9.88E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41434 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.12  (KowWin est)
  Log Kaw used:  -11.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7113
   Biowin2 (Non-Linear Model)     :   0.8731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0311  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5264
   Biowin6 (MITI Non-Linear Model):   0.7376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3448
 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):  0.00132 Pa (9.88E-006 mm Hg)
  Log Koa (Koawin est  ): 10.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.0147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.076 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.54 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8535 E-12 cm3/molecule-sec
      Half-Life =     1.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.86
      Log Koc:  1.706 

 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: -1.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.642E+010  hours   (6.842E+008 days)
    Half-Life from Model Lake : 1.791E+011  hours   (7.464E+009 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       8e-007          29           1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
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Drugs or Compounds in Development	Imaging Agents
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Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.38
Serine Proteases	Thrombin	1ba8	0.03
Other Enzymes	AChE, acetylcholinesterase	1eve	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.02
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Serine Proteases	Trypsin	1bju	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00

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Nitroethane

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Nitroethane

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