ChemSpider 2D Image | Ethyl 2-nitropropanoate | C5H9NO4

Ethyl 2-nitropropanoate

  • Molecular FormulaC5H9NO4
  • Average mass147.129 Da
  • Monoisotopic mass147.053162 Da
  • ChemSpider ID88451

More details:

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

2531-80-8 [RN]
2-Nitropropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-nitropropanoate [ACD/IUPAC Name]
Ethyl 2-nitropropionate
Ethyl α-nitropropionate
Ethyl α-nitropropionate
Ethyl-2-nitropropanoat [German] [ACD/IUPAC Name]
MFCD00024818 [MDL number]
Propanoic acid, 2-nitro-, ethyl ester [ACD/Index Name]
Propionic acid, 2-nitro-, ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

339407_ALDRICH [DBID]
NSC 63896 [DBID]
NSC63896 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 191.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 89.4±0.0 °C
Index of Refraction: 1.430
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 49.84
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.64
Polar Surface Area: 72 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 127.7±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.578  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  190.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1979
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.654E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -5.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8517
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0142  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8644  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6177
   Biowin6 (MITI Non-Linear Model):   0.7489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7089
 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):  70.1 Pa (0.526 mm Hg)
  Log Koa (Koawin est  ): 6.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-008 
       Octanol/air (Koa) model:  8.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-006 
       Mackay model           :  3.42E-006 
       Octanol/air (Koa) model:  6.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8107 E-12 cm3/molecule-sec
      Half-Life =     5.907 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.48E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.31
      Log Koc:  1.124 

 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 = 0.388 (BCF = 2.441)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4014  hours   (167.2 days)
    Half-Life from Model Lake : 4.389E+004  hours   (1829 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.3             142          1000       
   Water     33.5            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0761          3.24e+003    0          
     Persistence Time: 516 hr

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