ChemSpider 2D Image | N-[(4-Bromophenyl)carbamothioyl]-2,2-dimethylpropanamide | C12H15BrN2OS

N-[(4-Bromophenyl)carbamothioyl]-2,2-dimethylpropanamide

  • Molecular FormulaC12H15BrN2OS
  • Average mass315.229 Da
  • Monoisotopic mass314.008850 Da
  • ChemSpider ID611953

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

N-[(4-Bromophenyl)carbamothioyl]-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-[(4-Bromophényl)carbamothioyl]-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
N-[(4-Bromphenyl)carbamothioyl]-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
Propanamide, N-[[(4-bromophenyl)amino]thioxomethyl]-2,2-dimethyl- [ACD/Index Name]
1-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)thiourea
1-(4-Bromo-phenyl)-3-(2,2-dimethyl-propionyl)-thiourea
295346-72-4 [RN]
MFCD00525725
N-((4-bromophenyl)carbamothioyl)pivalamide
N-{[(4-bromophenyl)amino]carbonothioyl}-2,2-dimethylpropanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00114045 [DBID]
CBDivE_011762 [DBID]
ZINC00083770 [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: 1.628
    Molar Refractivity: 77.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 133.81
    ACD/KOC (pH 5.5): 1158.12
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 133.33
    ACD/KOC (pH 7.4): 1153.96
    Polar Surface Area: 73 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 218.6±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-006 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):  5.451
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4019 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]:  2.412E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -7.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7235
   Biowin2 (Non-Linear Model)     :   0.6257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0460  (months      )
   Biowin4 (Primary Survey Model) :   3.4968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2961
   Biowin6 (MITI Non-Linear Model):   0.0860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2543
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 11.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  0.151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3176 E-12 cm3/molecule-sec
      Half-Life =     0.554 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119
      Log Koc:  2.075 

 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 = 2.242 (BCF = 174.7)
       log Kow used: 3.82 (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:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.00223         13.3         1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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