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ChemSpider 2D Image | 2-{[4-(2-Methyl-2-propanyl)phenyl]amino}-2-oxoethyl 2-chloro-5-nitrobenzoate | C19H19ClN2O5

2-{[4-(2-Methyl-2-propanyl)phenyl]amino}-2-oxoethyl 2-chloro-5-nitrobenzoate

  • Molecular FormulaC19H19ClN2O5
  • Average mass390.818 Da
  • Monoisotopic mass390.098236 Da
  • ChemSpider ID1776102

More details:






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

2-{[4-(2-Methyl-2-propanyl)phenyl]amino}-2-oxoethyl 2-chloro-5-nitrobenzoate [ACD/IUPAC Name]
2-{[4-(2-Methyl-2-propanyl)phenyl]amino}-2-oxoethyl-2-chlor-5-nitrobenzoat [German] [ACD/IUPAC Name]
2-Chloro-5-nitrobenzoate de 2-{[4-(2-méthyl-2-propanyl)phényl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-nitro-, 2-[[4-(1,1-dimethylethyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC03260837 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.7±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1695.27
ACD/KOC (pH 5.5): 7129.92
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1695.28
ACD/KOC (pH 7.4): 7129.96
Polar Surface Area: 101 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 295.3±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-011  (Modified Grain method)
    Subcooled liquid VP: 3.13E-009 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):  0.08145
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.237E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -11.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2744
   Biowin2 (Non-Linear Model)     :   0.1174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8332  (months      )
   Biowin4 (Primary Survey Model) :   3.2911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0142
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3912
 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):  4.17E-007 Pa (3.13E-009 mm Hg)
  Log Koa (Koawin est  ): 16.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19 
       Octanol/air (Koa) model:  3.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5737 E-12 cm3/molecule-sec
      Half-Life =     0.645 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6034
      Log Koc:  3.781 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.324E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.414  days   
  Kb Half-Life at pH 7:      24.137  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.125 (BCF = 1332)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.468E+009  hours   (3.111E+008 days)
    Half-Life from Model Lake : 8.146E+010  hours   (3.394E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.000264        15.5         1000       
   Water     6.27            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.46e+003 hr




                    

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