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ChemSpider 2D Image | N-[(4-Anilinophenyl)carbamothioyl]cyclopropanecarboxamide | C17H17N3OS

N-[(4-Anilinophenyl)carbamothioyl]cyclopropanecarboxamide

  • Molecular FormulaC17H17N3OS
  • Average mass311.401 Da
  • Monoisotopic mass311.109222 Da
  • ChemSpider ID727818

More details:

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

Cyclopropanecarboxamide, N-[[[4-(phenylamino)phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-[(4-Anilinophenyl)carbamothioyl]cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-[(4-Anilinophenyl)carbamothioyl]cyclopropanecarboxamide [ACD/IUPAC Name]
N-[(4-Anilinophényl)carbamothioyl]cyclopropanecarboxamide [French] [ACD/IUPAC Name]
1-Cyclopropanecarbonyl-3-(4-phenylamino-phenyl)-thiourea
3-CYCLOPROPANECARBONYL-1-[4-(PHENYLAMINO)PHENYL]THIOUREA
642975-68-6 [RN]
AC1LH7A8
AGN-PC-0JWQFA
AKOS000495434
More...

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

AN-329/41574766 [DBID]
ZINC00358907 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.745
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.59
    ACD/KOC (pH 5.5): 324.15
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.42
    ACD/KOC (pH 7.4): 321.75
    Polar Surface Area: 85 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 79.4±3.0 dyne/cm
    Molar Volume: 228.2±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  7.827
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.381E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -11.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9139
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0071
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4187
 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):  2.09E-006 Pa (1.57E-008 mm Hg)
  Log Koa (Koawin est  ): 15.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43 
       Octanol/air (Koa) model:  641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.7232 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4229
      Log Koc:  3.626 

 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 = 2.121 (BCF = 132.1)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+010  hours   (1.006E+009 days)
    Half-Life from Model Lake : 2.633E+011  hours   (1.097E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       2.56e-005       1.25         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.2             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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