ChemSpider 2D Image | N-(2,4-Dichlorobenzoyl)glycyl-N-allyl-N-[(5-chloro-2-thienyl)methyl]glycinamide | C19H18Cl3N3O3S

N-(2,4-Dichlorobenzoyl)glycyl-N-allyl-N-[(5-chloro-2-thienyl)methyl]glycinamide

  • Molecular FormulaC19H18Cl3N3O3S
  • Average mass474.789 Da
  • Monoisotopic mass473.013458 Da
  • ChemSpider ID11017277

More details:

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

Glycinamide, N-(2,4-dichlorobenzoyl)glycyl-N-[(5-chloro-2-thienyl)methyl]-N-2-propen-1-yl- [ACD/Index Name]
N-(2,4-Dichlorbenzoyl)glycyl-N-allyl-N-[(5-chlor-2-thienyl)methyl]glycinamid [German] [ACD/IUPAC Name]
N-(2,4-Dichlorobenzoyl)glycyl-N-allyl-N-[(5-chloro-2-thienyl)methyl]glycinamide [ACD/IUPAC Name]
N-(2,4-Dichlorobenzoyl)glycyl-N-allyl-N-[(5-chloro-2-thiényl)méthyl]glycinamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 682.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 366.7±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.02
ACD/KOC (pH 5.5): 1593.69
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.00
ACD/KOC (pH 7.4): 1593.49
Polar Surface Area: 107 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 336.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-016  (Modified Grain method)
    Subcooled liquid VP: 4.41E-013 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):  1.387
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -15.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6047
   Biowin2 (Non-Linear Model)     :   0.1537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3675  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1498
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7014
 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):  5.88E-011 Pa (4.41E-013 mm Hg)
  Log Koa (Koawin est  ): 18.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E+004 
       Octanol/air (Koa) model:  8.04E+005 
   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 =  74.7501 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.717 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  4.357E+004
      Log Koc:  4.639 

 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 = 1.891 (BCF = 77.83)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.29E+013  hours   (3.037E+012 days)
    Half-Life from Model Lake : 7.953E+014  hours   (3.314E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.000146        2.99         1000       
   Water     5.17            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.392           3.89e+004    0          
     Persistence Time: 7.34e+003 hr

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