ChemSpider 2D Image | N-{2-[(4-Chlorophenyl)carbamoyl]phenyl}-2-thiophenecarboxamide | C18H13ClN2O2S

N-{2-[(4-Chlorophenyl)carbamoyl]phenyl}-2-thiophenecarboxamide

  • Molecular FormulaC18H13ClN2O2S
  • Average mass356.826 Da
  • Monoisotopic mass356.038635 Da
  • ChemSpider ID951202

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

2-Thiophenecarboxamide, N-[2-[[(4-chlorophenyl)amino]carbonyl]phenyl]- [ACD/Index Name]
N-{2-[(4-Chlorophenyl)carbamoyl]phenyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{2-[(4-Chlorophényl)carbamoyl]phényl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-{2-[(4-Chlorphenyl)carbamoyl]phenyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
300718-36-9 [RN]
AC1LLVY2
AGN-PC-0K0R5P
JZMGJSCYNWXRFR-UHFFFAOYSA-N
MolPort-001-918-115
N-(2-{[(4-chlorophenyl)amino]carbonyl}phenyl)-2-thiophenecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/34086055 [DBID]
BAS 00216761 [DBID]
BIM-0010029.P001 [DBID]
CBMicro_010122 [DBID]
EU-0035681 [DBID]
ZINC00852984 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 396.7±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.7±25.1 °C
    Index of Refraction: 1.725
    Molar Refractivity: 98.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 758.23
    ACD/KOC (pH 5.5): 4008.32
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 758.20
    ACD/KOC (pH 7.4): 4008.19
    Polar Surface Area: 86 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 248.6±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-013  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.4564
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -11.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8155
   Biowin2 (Non-Linear Model)     :   0.7873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0956  (months      )
   Biowin4 (Primary Survey Model) :   3.5784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0004
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7517
 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):  1.33E-008 Pa (1E-010 mm Hg)
  Log Koa (Koawin est  ): 15.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  225 
       Octanol/air (Koa) model:  2.09E+003 
   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 =  23.6315 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.431 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    :  4274
      Log Koc:  3.631 

 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 = 2.989 (BCF = 975)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.248E+009  hours   (2.604E+008 days)
    Half-Life from Model Lake : 6.816E+010  hours   (2.84E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0105          10.9         1000       
   Water     7.06            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

    Click to predict properties on the Chemicalize site


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