ChemSpider 2D Image | N-[(4-Bromo-1-naphthyl)carbamothioyl]-3-methylbutanamide | C16H17BrN2OS

N-[(4-Bromo-1-naphthyl)carbamothioyl]-3-methylbutanamide

  • Molecular FormulaC16H17BrN2OS
  • Average mass365.288 Da
  • Monoisotopic mass364.024475 Da
  • ChemSpider ID894396

More details:

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

Butanamide, N-[[(4-bromo-1-naphthalenyl)amino]thioxomethyl]-3-methyl- [ACD/Index Name]
N-[(4-Brom-1-naphthyl)carbamothioyl]-3-methylbutanamid [German] [ACD/IUPAC Name]
N-[(4-Bromo-1-naphthyl)carbamothioyl]-3-methylbutanamide [ACD/IUPAC Name]
N-[(4-Bromo-1-naphtyl)carbamothioyl]-3-méthylbutanamide [French] [ACD/IUPAC Name]
1-(4-BROMONAPHTHALEN-1-YL)-3-(3-METHYLBUTANOYL)THIOUREA
1-(4-Bromo-naphthalen-1-yl)-3-(3-methyl-butyryl)-thiourea
433704-24-6 [RN]
AC1LKD40
AGN-PC-0JZQAT
AKOS000439415
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3085/0130522 [DBID]
AN-988/41028717 [DBID]
ZINC00713475 [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: 1.678
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 637.58
    ACD/KOC (pH 5.5): 3540.43
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 625.58
    ACD/KOC (pH 7.4): 3473.79
    Polar Surface Area: 73 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 253.0±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.251
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.026E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -8.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8836
   Biowin2 (Non-Linear Model)     :   0.8215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1475  (months      )
   Biowin4 (Primary Survey Model) :   3.5781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0943
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1713
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 14.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  25.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1914 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.03E+004
      Log Koc:  4.013 

 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 = 3.177 (BCF = 1502)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.354E+007  hours   (1.814E+006 days)
    Half-Life from Model Lake :  4.75E+008  hours   (1.979E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.00656         3.71         1000       
   Water     6.27            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  20.4            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

    Click to predict properties on the Chemicalize site


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