ChemSpider 2D Image | Ethyl 2-hydroxy-2-methyl-3-nitropropanoate | C6H11NO5

Ethyl 2-hydroxy-2-methyl-3-nitropropanoate

  • Molecular FormulaC6H11NO5
  • Average mass177.155 Da
  • Monoisotopic mass177.063721 Da
  • ChemSpider ID9381160

More details:






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

2-Hydroxy-2-méthyl-3-nitropropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-hydroxy-2-methyl-3-nitropropanoate [ACD/IUPAC Name]
Ethyl-2-hydroxy-2-methyl-3-nitropropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-hydroxy-2-methyl-3-nitro-, ethyl ester [ACD/Index Name]
920269-18-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 291.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.5±6.0 kJ/mol
Flash Point: 129.8±24.6 °C
Index of Refraction: 1.466
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 45.40
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.03
Polar Surface Area: 92 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 141.4±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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000726  (Modified Grain method)
    Subcooled liquid VP: 0.00162 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):  7.518e+004
       log Kow used: -0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2744e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -5.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6535
   Biowin2 (Non-Linear Model)     :   0.9453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6961
   Biowin6 (MITI Non-Linear Model):   0.7603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5665
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.216 Pa (0.00162 mm Hg)
  Log Koa (Koawin est  ): 5.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-005 
       Octanol/air (Koa) model:  4.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000501 
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  3.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4485 E-12 cm3/molecule-sec
      Half-Life =     4.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.531E-001  L/mol-sec
  Kb Half-Life at pH 8:      52.394  days   
  Kb Half-Life at pH 7:       1.434  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.129E+004  hours   (887.2 days)
    Half-Life from Model Lake : 2.324E+005  hours   (9683 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.474           105          1000       
   Water     47.3            900          1000       
   Soil      52.2            1.8e+003     1000       
   Sediment  0.091           8.1e+003     0          
     Persistence Time: 896 hr




                    

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