ChemSpider 2D Image | 2-Bromo-N-[(2-methoxyethyl)carbamothioyl]benzamide | C11H13BrN2O2S

2-Bromo-N-[(2-methoxyethyl)carbamothioyl]benzamide

  • Molecular FormulaC11H13BrN2O2S
  • Average mass317.202 Da
  • Monoisotopic mass315.988098 Da
  • ChemSpider ID1675756

More details:

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

2-Brom-N-[(2-methoxyethyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
2-Bromo-N-[(2-methoxyethyl)carbamothioyl]benzamide [ACD/IUPAC Name]
2-Bromo-N-[(2-méthoxyéthyl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-bromo-N-[[(2-methoxyethyl)amino]thioxomethyl]- [ACD/Index Name]
(2-bromophenyl)-N-{[(2-methoxyethyl)amino]thioxomethyl}carboxamide
1-(2-Bromo-benzoyl)-3-(2-methoxy-ethyl)-thiourea
1-(2-BROMOBENZOYL)-3-(2-METHOXYETHYL)THIOUREA
2-bromo-N-(2-methoxyethylcarbamothioyl)benzamide
2-bromo-N-{[(2-methoxyethyl)amino]carbonothioyl}benzamide
817632-68-1 [RN]
More...

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

AN-329/42860684 [DBID]
ZINC02887471 [DBID]

    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: 1.603
    Molar Refractivity: 74.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.80
    ACD/KOC (pH 5.5): 203.37
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 8.25
    ACD/KOC (pH 7.4): 142.18
    Polar Surface Area: 82 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 215.7±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    Subcooled liquid VP: 6.74E-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):  108
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.333E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -10.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5591
   Biowin2 (Non-Linear Model)     :   0.2279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2451  (months      )
   Biowin4 (Primary Survey Model) :   3.6377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3221
   Biowin6 (MITI Non-Linear Model):   0.1085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9662
 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):  8.99E-005 Pa (6.74E-007 mm Hg)
  Log Koa (Koawin est  ): 12.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0334 
       Octanol/air (Koa) model:  0.849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.547 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8580 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.48
      Log Koc:  1.267 

 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 = 1.062 (BCF = 11.55)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.556E+008  hours   (3.148E+007 days)
    Half-Life from Model Lake : 8.243E+009  hours   (3.435E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       2.28e-005       2.38         1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement