ChemSpider 2D Image | 4-(Benzyloxy)-N-[(5-bromo-2-pyridinyl)carbamothioyl]benzamide | C20H16BrN3O2S

4-(Benzyloxy)-N-[(5-bromo-2-pyridinyl)carbamothioyl]benzamide

  • Molecular FormulaC20H16BrN3O2S
  • Average mass442.329 Da
  • Monoisotopic mass441.014648 Da
  • ChemSpider ID1670875

More details:

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

4-(Benzyloxy)-N-[(5-brom-2-pyridinyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
4-(Benzyloxy)-N-[(5-bromo-2-pyridinyl)carbamothioyl]benzamide [ACD/IUPAC Name]
4-(Benzyloxy)-N-[(5-bromo-2-pyridinyl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[[(5-bromo-2-pyridinyl)amino]thioxomethyl]-4-(phenylmethoxy)- [ACD/Index Name]
1-(4-Benzyloxy-benzoyl)-3-(5-bromo-pyridin-2-yl)-thiourea
3-[4-(BENZYLOXY)BENZOYL]-1-(5-BROMOPYRIDIN-2-YL)THIOUREA
4-(benzyloxy)-N-[(5-bromopyridin-2-yl)carbamothioyl]benzamide
4-(benzyloxy)-N-{[(5-bromo-2-pyridinyl)amino]carbonothioyl}benzamide
4-(benzyloxy)-N-{[(5-bromopyridin-2-yl)amino]carbonothioyl}benzamide
832678-78-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.701
    Molar Refractivity: 113.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 989.09
    ACD/KOC (pH 5.5): 4846.38
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 893.84
    ACD/KOC (pH 7.4): 4379.69
    Polar Surface Area: 95 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 66.1±3.0 dyne/cm
    Molar Volume: 292.7±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-013  (Modified Grain method)
    Subcooled liquid VP: 9.95E-011 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):  0.09688
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.754E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -14.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9524
   Biowin2 (Non-Linear Model)     :   0.9449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7270  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0209
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4149
 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):  1.33E-008 Pa (9.95E-011 mm Hg)
  Log Koa (Koawin est  ): 19.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  226 
       Octanol/air (Koa) model:  3.94E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9654 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7365
      Log Koc:  3.867 

 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 = 3.119 (BCF = 1314)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.859E+012  hours   (3.691E+011 days)
    Half-Life from Model Lake : 9.664E+013  hours   (4.027E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       3.17e-006       6.76         1000       
   Water     2.97            4.32e+003    1000       
   Soil      83.8            8.64e+003    1000       
   Sediment  13.2            3.89e+004    0          
     Persistence Time: 9.37e+003 hr

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