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ChemSpider 2D Image | Methyl 3-nitro-5-[(2,4,4-trimethyl-2-pentanyl)carbamoyl]benzoate | C17H24N2O5

Methyl 3-nitro-5-[(2,4,4-trimethyl-2-pentanyl)carbamoyl]benzoate

  • Molecular FormulaC17H24N2O5
  • Average mass336.383 Da
  • Monoisotopic mass336.168518 Da
  • ChemSpider ID844025

More details:

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

3-Nitro-5-[(2,4,4-triméthyl-2-pentanyl)carbamoyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-nitro-5-[[(1,1,3,3-tetramethylbutyl)amino]carbonyl]-, methyl ester [ACD/Index Name]
Methyl 3-nitro-5-[(2,4,4-trimethyl-2-pentanyl)carbamoyl]benzoate [ACD/IUPAC Name]
Methyl-3-nitro-5-[(2,4,4-trimethyl-2-pentanyl)carbamoyl]benzoat [German] [ACD/IUPAC Name]
5-Nitro-N-(1,1,3,3-tetramethyl-butyl)-isophthalamic acid methyl ester
710977-17-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 3-nitro-5-((2,4,4-trimethylpentan-2-yl)carbamoyl)benzoate
methyl 3-nitro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)benzoate
methyl 3-nitro-5-[(2,4,4-trimethylpentan-2-yl)carbamoyl]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00614988 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 446.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.6±25.9 °C
    Index of Refraction: 1.526
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 414.58
    ACD/KOC (pH 5.5): 2601.88
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 414.58
    ACD/KOC (pH 7.4): 2601.88
    Polar Surface Area: 101 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 295.2±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-007 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):  1.014
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -10.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2988
   Biowin2 (Non-Linear Model)     :   0.2784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9480  (months      )
   Biowin4 (Primary Survey Model) :   3.3815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2059
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1802
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 14.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  78.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9829 E-12 cm3/molecule-sec
      Half-Life =     1.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1331
      Log Koc:  3.124 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.777E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.032  days   
  Kb Half-Life at pH 7:      10.315  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.436 (BCF = 272.7)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+009  hours   (4.983E+007 days)
    Half-Life from Model Lake : 1.305E+010  hours   (5.435E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       3.36e-005       32.2         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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