ChemSpider 2D Image | 2-Amino-2-{[(4-nitrobenzoyl)oxy]imino}ethyl pivalate | C14H17N3O6

2-Amino-2-{[(4-nitrobenzoyl)oxy]imino}ethyl pivalate

  • Molecular FormulaC14H17N3O6
  • Average mass323.301 Da
  • Monoisotopic mass323.111725 Da
  • ChemSpider ID2008712

More details:

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

2-Amino-2-{[(4-nitrobenzoyl)oxy]imino}ethyl pivalate [ACD/IUPAC Name]
2-Amino-2-{[(4-nitrobenzoyl)oxy]imino}ethylpivalat [German] [ACD/IUPAC Name]
Pivalate de 2-amino-2-{[(4-nitrobenzoyl)oxy]imino}éthyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 2-amino-2-[[(4-nitrobenzoyl)oxy]imino]ethyl ester [ACD/Index Name]

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

ZINC04382739 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 476.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.1±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 79.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.91
ACD/KOC (pH 5.5): 521.60
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.91
ACD/KOC (pH 7.4): 521.61
Polar Surface Area: 137 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 246.7±7.0 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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-007  (Modified Grain method)
    Subcooled liquid VP: 6.88E-006 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):  261.4
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1357.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.437E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -11.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2788
   Biowin2 (Non-Linear Model)     :   0.1500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2432  (months      )
   Biowin4 (Primary Survey Model) :   3.3484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0576
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1348
 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):  0.000917 Pa (6.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00327 
       Octanol/air (Koa) model:  0.767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.207 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4953 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  998
      Log Koc:  2.999 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.935E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.548  hours  
  Kb Half-Life at pH 7:       8.978  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.332 (BCF = 2.148)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.156E+009  hours   (2.565E+008 days)
    Half-Life from Model Lake : 6.716E+010  hours   (2.798E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.89e-006       10.9         1000       
   Water     37.9            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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