ChemSpider 2D Image | N-(Dibutylcarbamothioyl)benzamide | C16H24N2OS

N-(Dibutylcarbamothioyl)benzamide

  • Molecular FormulaC16H24N2OS
  • Average mass292.440 Da
  • Monoisotopic mass292.160919 Da
  • ChemSpider ID2043150

More details:

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

Benzamide, N-[(dibutylamino)thioxomethyl]- [ACD/Index Name]
N-(Dibutylcarbamothioyl)benzamid [German] [ACD/IUPAC Name]
N-(Dibutylcarbamothioyl)benzamide [ACD/IUPAC Name]
N-(Dibutylcarbamothioyl)benzamide [French] [ACD/IUPAC Name]
N-[(DIBUTYLAMINO)THIOXOMETHYL]-BENZAMIDE
68141-55-9 [RN]
1-BENZOYL-3,3-DIBUTYLTHIOUREA
N,N-di(n-butyl)-N'-benzoylthiourea
N,N-dibutyl-N′-benzoylthiourea
N,N-dibutyl-N'-benzoylthiourea
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.555
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 302.79
ACD/KOC (pH 5.5): 2077.77
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 301.57
ACD/KOC (pH 7.4): 2069.42
Polar Surface Area: 64 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 274.1±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-009  (Modified Grain method)
    Subcooled liquid VP: 5.11E-007 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):  1.017
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.746E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -6.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3736
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0632  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3797  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4338
   Biowin6 (MITI Non-Linear Model):   0.2832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1973
 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):  6.81E-005 Pa (5.11E-007 mm Hg)
  Log Koa (Koawin est  ): 11.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.044 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.614 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1038 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1677
      Log Koc:  3.225 

 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 = 3.020 (BCF = 1047)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.75E+005  hours   (1.562E+004 days)
    Half-Life from Model Lake : 4.091E+006  hours   (1.705E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0794          2.56         1000       
   Water     15.8            360          1000       
   Soil      71.5            720          1000       
   Sediment  12.5            3.24e+003    0          
     Persistence Time: 712 hr

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