ChemSpider 2D Image | N-[4-(2-chloroacetamido)-2,5-dimethoxyphenyl]benzamide | C17H17ClN2O4

N-[4-(2-chloroacetamido)-2,5-dimethoxyphenyl]benzamide

  • Molecular FormulaC17H17ClN2O4
  • Average mass348.781 Da
  • Monoisotopic mass348.087677 Da
  • ChemSpider ID7813654

More details:

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

289655-82-9 [RN]
Benzamide, N-[4-[(2-chloroacetyl)amino]-2,5-dimethoxyphenyl]- [ACD/Index Name]
N-[4-(2-chloroacetamido)-2,5-dimethoxyphenyl]benzamide
N-{4-[(2-Chloroacétyl)amino]-2,5-diméthoxyphényl}benzamide [French] [ACD/IUPAC Name]
N-{4-[(Chloracetyl)amino]-2,5-dimethoxyphenyl}benzamid [German] [ACD/IUPAC Name]
N-{4-[(Chloroacetyl)amino]-2,5-dimethoxyphenyl}benzamide [ACD/IUPAC Name]
MFCD01252281 [MDL number]
N-(4-[(CHLOROACETYL)AMINO]-2,5-DIMETHOXYPHENYL)BENZAMIDE
N-[2,5-dimethoxy-4-(phenylcarbonylamino)phenyl]-2-chloroacetamide
N-[4-(2-Chloroacetylamino)-2,5-dimethoxyphenyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC08428151 [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: 458.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.9±28.7 °C
Index of Refraction: 1.634
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.65
ACD/KOC (pH 5.5): 484.70
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.70
ACD/KOC (pH 7.4): 485.28
Polar Surface Area: 77 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 260.8±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-012  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  384.7
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -12.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2823
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0526  (months      )
   Biowin4 (Primary Survey Model) :   3.8139  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4271
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5413
 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):  4.07E-008 Pa (3.05E-010 mm Hg)
  Log Koa (Koawin est  ): 14.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.8 
       Octanol/air (Koa) model:  57.8 
   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 =  65.6669 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.955 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    :  510.5
      Log Koc:  2.708 

 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 = 0.395 (BCF = 2.482)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.005E+011  hours   (1.669E+010 days)
    Half-Life from Model Lake : 4.369E+012  hours   (1.821E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000125        3.91         1000       
   Water     36.3            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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