ChemSpider 2D Image | Ethyl (nitrooxy)acetate | C4H7NO5

Ethyl (nitrooxy)acetate

  • Molecular FormulaC4H7NO5
  • Average mass149.102 Da
  • Monoisotopic mass149.032425 Da
  • ChemSpider ID3530332

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(Nitrooxy)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(nitrooxy)-, ethyl ester [ACD/Index Name]
Ethyl (nitrooxy)acetate [ACD/IUPAC Name]
Ethyl-(nitrooxy)acetat [German] [ACD/IUPAC Name]
(NITROOXY)-ACETIC ACID ETHYL ESTER
999-17-7 [RN]
ACETIC ACID, (NITROOXY)-, ETHYL ESTER
MFCD03165068

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 189.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 86.6±24.6 °C
Index of Refraction: 1.428
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.31
ACD/KOC (pH 5.5): 115.05
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.31
ACD/KOC (pH 7.4): 115.05
Polar Surface Area: 81 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 117.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.821  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.626e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2900 mg/L (30 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20821 mg/L
    Wat Sol (Exper. database match) =  2900.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.906E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -4.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8507
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0099  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8616  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7115
   Biowin6 (MITI Non-Linear Model):   0.8243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9803
 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):  99.5 Pa (0.746 mm Hg)
  Log Koa (Koawin est  ): 5.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-008 
       Octanol/air (Koa) model:  5.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.09E-006 
       Mackay model           :  2.41E-006 
       Octanol/air (Koa) model:  4.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0333 E-12 cm3/molecule-sec
      Half-Life =     5.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.85
      Log Koc:  1.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1141  hours   (47.56 days)
    Half-Life from Model Lake : 1.255E+004  hours   (523.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.34            126          1000       
   Water     41.5            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.0803          3.24e+003    0          
     Persistence Time: 416 hr

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