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Search term: MF = 'C_{12}H_{15}BrN_{2}OS'
ChemSpider 2D Image | N-[(4-Bromophenyl)carbamothioyl]pentanamide | C12H15BrN2OS

N-[(4-Bromophenyl)carbamothioyl]pentanamide

  • Molecular FormulaC12H15BrN2OS
  • Average mass315.229 Da
  • Monoisotopic mass314.008850 Da
  • ChemSpider ID1365276

More details:

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

N-[(4-Bromophenyl)carbamothioyl]pentanamide [ACD/IUPAC Name]
N-[(4-Bromophényl)carbamothioyl]pentanamide [French] [ACD/IUPAC Name]
N-[(4-Bromphenyl)carbamothioyl]pentanamid [German] [ACD/IUPAC Name]
Pentanamide, N-[[(4-bromophenyl)amino]thioxomethyl]- [ACD/Index Name]
1-(4-BROMOPHENYL)-3-PENTANOYLTHIOUREA
490016-03-0 [RN]
AC1LW4P4
AGN-PC-0K8K1T
AKOS003019044
MCULE-8196983986
More...

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

AG-670/40727845 [DBID]
ZINC02052172 [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: 1.629
    Molar Refractivity: 77.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.04
    ACD/KOC (pH 5.5): 851.22
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.72
    ACD/KOC (pH 7.4): 848.15
    Polar Surface Area: 73 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 218.5±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 6.91E-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):  4.381
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.344E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -7.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0159
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9194  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3759
   Biowin6 (MITI Non-Linear Model):   0.1806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0007
 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):  9.21E-005 Pa (6.91E-007 mm Hg)
  Log Koa (Koawin est  ): 11.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0326 
       Octanol/air (Koa) model:  0.195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.54 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3846 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.5
      Log Koc:  2.249 

 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 = 2.328 (BCF = 212.8)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.953E+006  hours   (1.647E+005 days)
    Half-Life from Model Lake : 4.312E+007  hours   (1.797E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00488         10.5         1000       
   Water     11.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.22            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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