ChemSpider 2D Image | N-[(4-Butylphenyl)carbamothioyl]benzamide | C18H20N2OS

N-[(4-Butylphenyl)carbamothioyl]benzamide

  • Molecular FormulaC18H20N2OS
  • Average mass312.429 Da
  • Monoisotopic mass312.129639 Da
  • ChemSpider ID1364044

More details:

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

Benzamide, N-[[(4-butylphenyl)amino]thioxomethyl]- [ACD/Index Name]
N-[(4-Butylphenyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
N-[(4-Butylphenyl)carbamothioyl]benzamide [ACD/IUPAC Name]
N-[(4-Butylphényl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
117174-89-7 [RN]
1-Benzoyl-3-(4-butyl-phenyl)-thiourea
AC1LW169
AGN-PC-0K8JB9
AKOS002342351
CHEMBL3087557
More...

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

AN-648/40682061 [DBID]
ZINC02049748 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.639
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 444.30
    ACD/KOC (pH 5.5): 2732.52
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 383.77
    ACD/KOC (pH 7.4): 2360.26
    Polar Surface Area: 73 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 264.4±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  0.2128
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.414E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -8.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3103
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6458  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0133  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1534
   Biowin6 (MITI Non-Linear Model):   0.0528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4075
 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):  4.24E-006 Pa (3.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  12.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1263 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1691
      Log Koc:  3.228 

 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 = 3.527 (BCF = 3366)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.187E+006  hours   (2.994E+005 days)
    Half-Life from Model Lake :  7.84E+007  hours   (3.267E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.021           4.07         1000       
   Water     5.9             900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  37              8.1e+003     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement