ChemSpider 2D Image | 2-[(4-Chloro-2-methylphenyl)amino]-2-oxoethyl 3,4-dimethoxybenzoate | C18H18ClNO5

2-[(4-Chloro-2-methylphenyl)amino]-2-oxoethyl 3,4-dimethoxybenzoate

  • Molecular FormulaC18H18ClNO5
  • Average mass363.792 Da
  • Monoisotopic mass363.087341 Da
  • ChemSpider ID1006652

More details:

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

2-[(4-Chloro-2-methylphenyl)amino]-2-oxoethyl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, 2-[(4-chloro-2-methylphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
[N-(4-chloro-2-methylphenyl)carbamoyl]methyl 3,4-dimethoxybenzoate
2-((4-chloro-2-methylphenyl)amino)-2-oxoethyl 3,4-dimethoxybenzoate
446283-97-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

ZINC00954903 [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: 564.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.3±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 315.71
ACD/KOC (pH 5.5): 2140.91
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 315.70
ACD/KOC (pH 7.4): 2140.81
Polar Surface Area: 74 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 281.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-008 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):  18.13
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.964E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -11.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0947
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0835  (months      )
   Biowin4 (Primary Survey Model) :   3.6776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6378
   Biowin6 (MITI Non-Linear Model):   0.3269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6837
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  75.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3732 E-12 cm3/molecule-sec
      Half-Life =     0.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  614.2
      Log Koc:  2.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.740E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.098  days   
  Kb Half-Life at pH 7:       1.262  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.509 (BCF = 32.28)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.896E+010  hours   (7.9E+008 days)
    Half-Life from Model Lake : 2.068E+011  hours   (8.618E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       1.96e-005       19.2         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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