ChemSpider 2D Image | Brotianide | C15H10Br2ClNO2S

Brotianide

  • Molecular FormulaC15H10Br2ClNO2S
  • Average mass463.571 Da
  • Monoisotopic mass460.848724 Da
  • ChemSpider ID2298817

More details:

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

23233-88-7 [RN]
245-505-9 [EINECS]
2-Brom-6-[(4-bromphenyl)carbamothioyl]-4-chlorphenylacetat
2-Brom-6-[(4-bromphenyl)carbamothioyl]-4-chlorphenyl-acetat [German] [ACD/IUPAC Name]
2-Bromo-6-[(4-bromophenyl)carbamothioyl]-4-chlorophenyl acetate [ACD/IUPAC Name]
30OGU6XH7S
Acétate de 2-bromo-6-[(4-bromophényl)carbamothioyl]-4-chlorophényle [French] [ACD/IUPAC Name]
Benzenecarbothioamide, 2-(acetyloxy)-3-bromo-N-(4-bromophenyl)-5-chloro- [ACD/Index Name]
bromtianide
brotianida [Spanish] [INN]
More...

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

2904 [DBID]
BRN 2819612 [DBID]
FBA 4059 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 514.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.7±32.9 °C
Index of Refraction: 1.699
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6779.16
ACD/KOC (pH 5.5): 19227.58
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6681.69
ACD/KOC (pH 7.4): 18951.11
Polar Surface Area: 70 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 258.1±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):  472.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  0.07085
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -7.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5081
   Biowin2 (Non-Linear Model)     :   0.1021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7821  (months      )
   Biowin4 (Primary Survey Model) :   3.1409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1928
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6144
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 12.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6659 E-12 cm3/molecule-sec
      Half-Life =     0.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  886.2
      Log Koc:  2.948 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.606E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.079  days   
  Kb Half-Life at pH 7:      30.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.120 (BCF = 1319)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.12E+006  hours   (1.716E+005 days)
    Half-Life from Model Lake : 4.494E+007  hours   (1.873E+006 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       0.0111          18.8         1000       
   Water     6.41            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.39e+003 hr

Click to predict properties on the Chemicalize site


Advertisement