ChemSpider 2D Image | Methyl 4-nitrobutanoate | C5H9NO4

Methyl 4-nitrobutanoate

  • Molecular FormulaC5H9NO4
  • Average mass147.129 Da
  • Monoisotopic mass147.053162 Da
  • ChemSpider ID23870

More details:

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

235-866-0 [EINECS]
4-Nitrobutanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-nitro-, methyl ester [ACD/Index Name]
Butanoic acid, 4-nitro-, methyl ester (9CI)
Methyl 4-nitrobutanoate [ACD/IUPAC Name]
Methyl-4-nitrobutanoat [German] [ACD/IUPAC Name]
13013-02-0 [RN]
4-02-00-00840 [Beilstein]
4-Nitrobutyric acid methyl ester
Butyric acid, 4-nitro-, methyl ester

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

BRN 1766154 [DBID]
NSC 126459 [DBID]
NSC126459 [DBID]
ZERO/005216 [DBID]
ZINC01715186 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 238.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.432
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.61
ACD/KOC (pH 5.5): 49.00
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 43.22
Polar Surface Area: 72 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 127.3±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.257  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.224e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-007  atm-m3/mole
   Group Method:   3.01E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.065E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -5.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.630
      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)    :   0.7668
   Biowin6 (MITI Non-Linear Model):   0.8841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0063
 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):  31.5 Pa (0.236 mm Hg)
  Log Koa (Koawin est  ): 5.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-008 
       Octanol/air (Koa) model:  1.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-006 
       Mackay model           :  7.63E-006 
       Octanol/air (Koa) model:  8.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8646 E-12 cm3/molecule-sec
      Half-Life =    12.371 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.55
      Log Koc:  1.163 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.36E+004  hours   (983.1 days)
    Half-Life from Model Lake : 2.575E+005  hours   (1.073E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.651           297          1000       
   Water     38.1            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 561 hr


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