ChemSpider 2D Image | 3-Bromobiphenyl | C12H9Br

3-Bromobiphenyl

  • Molecular FormulaC12H9Br
  • Average mass233.104 Da
  • Monoisotopic mass231.988754 Da
  • ChemSpider ID15595

More details:

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

1,1'-Biphenyl, 3-bromo- [ACD/Index Name]
2113-57-7 [RN]
218-304-9 [EINECS]
3-Brombiphenyl [German] [ACD/IUPAC Name]
3-Bromo-1,1'-biphenyl
3-Bromobiphenyl [ACD/IUPAC Name]
3-Bromobiphényle [French] [ACD/IUPAC Name]
"3-BROMO-1,1`-BIPHENYL"
1-(4-ethynylphenyl)piperidine;4'-N-PIPERIDINOPHENYL ACETYLENE
1,1'-Biphenyl, 2-bromo- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000082 [DBID]
O7I53K56S8 [DBID]
[2113-57-7] [DBID] [RN]
252247_ALDRICH [DBID]
255386_ALDRICH [DBID]
AI3-11169 [DBID]
AI3-11170 [DBID]
CCRIS 4693 [DBID]
CCRIS 5888 [DBID]
CCRIS 5889 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 300.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 135.6±13.1 °C
Index of Refraction: 1.601
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2217.37
ACD/KOC (pH 5.5): 8640.68
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2217.37
ACD/KOC (pH 7.4): 8640.68
Polar Surface Area: 0 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 170.9±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) =  4.65
    Log Kow (Exper. database match) =  4.85
       Exper. Ref:  Doucette,WJ & Andren,AW (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000688  (Modified Grain method)
    BP  (exp database):  300 deg C
    Subcooled liquid VP: 0.00195 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):  2.112
       log Kow used: 4.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-004  atm-m3/mole
   Group Method:   1.77E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.992E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (exp database)
  Log Kaw used:  -2.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6543
   Biowin2 (Non-Linear Model)     :   0.4551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2594
   Biowin6 (MITI Non-Linear Model):   0.1651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.26 Pa (0.00195 mm Hg)
  Log Koa (Koawin est  ): 7.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  2.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000417 
       Mackay model           :  0.000922 
       Octanol/air (Koa) model:  0.000206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6281 E-12 cm3/molecule-sec
      Half-Life =     2.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000669 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 3.034 (BCF = 1083)
       log Kow used: 4.85 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.608  hours
    Half-Life from Model Lake :      200.1  hours   (8.338 days)

 Removal In Wastewater Treatment:
    Total removal:              73.32  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    70.76  percent
    Total to Air:                1.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.66            55.5         1000       
   Water     9.69            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  16              8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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