ChemSpider 2D Image | (R,R)-Stilbene dibromide | C14H12Br2

(R,R)-Stilbene dibromide

  • Molecular FormulaC14H12Br2
  • Average mass340.053 Da
  • Monoisotopic mass337.930573 Da
  • ChemSpider ID2279317

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(R,R)-1,2-Dibromo-1,2-diphenylethane
(R,R)-Stilbene dibromide
1,1'-[(1R,2R)-1,2-Dibrom-1,2-ethandiyl]dibenzol [German] [ACD/IUPAC Name]
1,1'-[(1R,2R)-1,2-Dibromo-1,2-ethanediyl]dibenzene [ACD/IUPAC Name]
1,1'-[(1R,2R)-1,2-Dibromo-1,2-éthanediyl]dibenzène [French] [ACD/IUPAC Name]
1,1'-[(1R,2R)-1,2-Dibromoethane-1,2-diyl]dibenzene
Benzene, 1,1'-[(1R,2R)-1,2-dibromo-1,2-ethanediyl]bis- [ACD/Index Name]
((1R,2R)-1,2-dibromo-2-phenylethyl)benzene
1,2-DIBROMO-1,2-DIPHENYLETHANE
13440-24-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS211649 [DBID]
AIDS-211649 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 323.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 173.2±25.7 °C
Index of Refraction: 1.638
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4885.55
ACD/KOC (pH 5.5): 15209.55
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4885.55
ACD/KOC (pH 7.4): 15209.55
Polar Surface Area: 0 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 210.8±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-005  (Modified Grain method)
    Subcooled liquid VP: 9.98E-005 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):  0.2205
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.328E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -3.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7495
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0434
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1025
 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):  0.0133 Pa (9.98E-005 mm Hg)
  Log Koa (Koawin est  ): 8.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  0.000135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00808 
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.0107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5216 E-12 cm3/molecule-sec
      Half-Life =     2.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.812E+004
      Log Koc:  4.764 

 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 = 3.365 (BCF = 2317)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      129.5  hours   (5.396 days)
    Half-Life from Model Lake :       1567  hours   (65.31 days)

 Removal In Wastewater Treatment:
    Total removal:              84.81  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.04  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.887           56.8         1000       
   Water     8.97            900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  37.1            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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