ChemSpider 2D Image | AJ1074000 | C4H7NO4

AJ1074000

  • Molecular FormulaC4H7NO4
  • Average mass133.103 Da
  • Monoisotopic mass133.037506 Da
  • ChemSpider ID62587

More details:

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

210-944-7 [EINECS]
626-35-7 [RN]
Acetic acid, 2-nitro-, ethyl ester [ACD/Index Name]
AJ1074000
ethyl 2-nitroacetate
Ethyl nitroacetate [ACD/IUPAC Name]
ethylnitroacetat [German]
Ethyl-nitroacetat [German] [ACD/IUPAC Name]
Ethylnitroacetate
Nitro ethyl acetate
More...

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

MFCD00007403 [DBID]
192333_ALDRICH [DBID]
73315_FLUKA [DBID]
BRN 1210027 [DBID]
NSC 42302 [DBID]
NSC42302 [DBID]
ZINC01675129 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 208.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 92.2±0.0 °C
Index of Refraction: 1.426
Molar Refractivity: 28.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.60
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.25
Polar Surface Area: 72 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 110.8±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.696  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  105-107 @ 25 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5148
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.368E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -5.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8584
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0452  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8847  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7591
   Biowin6 (MITI Non-Linear Model):   0.8816
 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):  84.4 Pa (0.633 mm Hg)
  Log Koa (Koawin est  ): 6.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-008 
       Octanol/air (Koa) model:  4.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-006 
       Mackay model           :  2.84E-006 
       Octanol/air (Koa) model:  3.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7917 E-12 cm3/molecule-sec
      Half-Life =     5.970 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.888
      Log Koc:  0.897 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.867E+001  L/mol-sec
  Kb Half-Life at pH 8:       6.716  hours  
  Kb Half-Life at pH 7:       2.798  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5080  hours   (211.7 days)
    Half-Life from Model Lake : 5.551E+004  hours   (2313 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.05            143          1000       
   Water     37.2            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0744          3.24e+003    0          
     Persistence Time: 506 hr

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