ChemSpider 2D Image | Methyl 2-{[(4-chlorophenyl)acetyl]amino}-4,5-dimethoxybenzoate | C18H18ClNO5

Methyl 2-{[(4-chlorophenyl)acetyl]amino}-4,5-dimethoxybenzoate

  • Molecular FormulaC18H18ClNO5
  • Average mass363.792 Da
  • Monoisotopic mass363.087341 Da
  • ChemSpider ID1093290

More details:

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

2-{[2-(4-Chlorophényl)acétyl]amino}-4,5-diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(4-chlorophenyl)acetyl]amino]-4,5-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2-{[(4-chlorophenyl)acetyl]amino}-4,5-dimethoxybenzoate [ACD/IUPAC Name]
Methyl-2-{[(4-chlorphenyl)acetyl]amino}-4,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
2-[2-(4-Chloro-phenyl)-acetylamino]-4,5-dimethoxy-benzoic acid methyl ester
694486-97-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 2-(2-(4-chlorophenyl)acetamido)-4,5-dimethoxybenzoate
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4,5-dimethoxybenzoate

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

ZINC01128458 [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: 564.5±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: 295.2±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 401.78
    ACD/KOC (pH 5.5): 2544.14
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 401.78
    ACD/KOC (pH 7.4): 2544.12
    Polar Surface Area: 74 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 281.1±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) =  3.72

 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):  3.384
       log Kow used: 3.72 (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 :   8.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.659E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -12.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.188
      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)    :   0.4917
   Biowin6 (MITI Non-Linear Model):   0.1731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5393
 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  ): 16.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  3.78E+003 
   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 =  42.3041 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.034 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    :  643.5
      Log Koc:  2.809 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.495E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.024  days   
  Kb Half-Life at pH 7:       2.930  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.166 (BCF = 146.6)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.342E+011  hours   (5.593E+009 days)
    Half-Life from Model Lake : 1.464E+012  hours   (6.101E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       2.53e-006       6.07         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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