ChemSpider 2D Image | (2R,3R)-3-(3,5-Dimethylbenzyl)-2-methyl-4-[(4-nitrophenyl)amino]-4-oxobutanoate | C20H21N2O5

(2R,3R)-3-(3,5-Dimethylbenzyl)-2-methyl-4-[(4-nitrophenyl)amino]-4-oxobutanoate

  • Molecular FormulaC20H21N2O5
  • Average mass369.392 Da
  • Monoisotopic mass369.145599 Da
  • ChemSpider ID5659805

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-3-(3,5-Dimethylbenzyl)-2-methyl-4-[(4-nitrophenyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
(2R,3R)-3-(3,5-Dimethylbenzyl)-2-methyl-4-[(4-nitrophenyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
(2R,3R)-3-(3,5-Diméthylbenzyl)-2-méthyl-4-[(4-nitrophényl)amino]-4-oxobutanoate [French] [ACD/IUPAC Name]
Benzenebutanoic acid, α,3,5-trimethyl-β-[[(4-nitrophenyl)amino]carbonyl]-, ion(1-), (αR,βR)- [ACD/Index Name]

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

ZINC04719259 [DBID]

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

Density:
Boiling Point: 621.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 329.4±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 125.17
ACD/KOC (pH 5.5): 590.09
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 1.97
ACD/KOC (pH 7.4): 9.27
Polar Surface Area: 115 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-012  (Modified Grain method)
    Subcooled liquid VP: 3.89E-010 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):  0.09824
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7012 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.640E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -14.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7130
   Biowin2 (Non-Linear Model)     :   0.5759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2858
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7037
 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):  5.19E-008 Pa (3.89E-010 mm Hg)
  Log Koa (Koawin est  ): 19.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.8 
       Octanol/air (Koa) model:  1.51E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0497 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2443
      Log Koc:  3.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.702E+013  hours   (1.126E+012 days)
    Half-Life from Model Lake : 2.948E+014  hours   (1.228E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       9.53e-007       5.46         1000       
   Water     8.04            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  19.2            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

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