ChemSpider 2D Image | 1-phenethyl bromide | C8H9Br

1-phenethyl bromide

  • Molecular FormulaC8H9Br
  • Average mass185.061 Da
  • Monoisotopic mass183.988754 Da
  • ChemSpider ID7383

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Featured data source



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

(2-Bromethyl)benzol [German] [ACD/IUPAC Name]
(2-Bromoethyl)benzene [ACD/IUPAC Name]
(2-Bromoéthyl)benzène [French] [ACD/IUPAC Name]
(BROMOMETHYL)METHYLBENZENE
1-phenethyl bromide
Benzene, (2-bromoethyl)- [ACD/Index Name]
Benzene, (bromomethyl)methyl-
P-Bromoethylbenzene
β-Bromoethylbenzene
β-Phenethyl bromide
More...

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

81535_FLUKA [DBID]
AI3-11264 [DBID]
B65780_ALDRICH [DBID]
HSDB 5352 [DBID]
MFCD00000240 [DBID]
NCGC00090999-01 [DBID]
NSC 33926 [DBID]
NSC 6534 [DBID]
NSC33926 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 220.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 89.4±0.0 °C
Index of Refraction: 1.556
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.71
ACD/KOC (pH 5.5): 1230.91
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.71
ACD/KOC (pH 7.4): 1230.91
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 135.4±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) =  3.37
    Log Kow (Exper. database match) =  3.09
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -65.7 deg C
    BP  (exp database):  219 deg C
    VP  (exp database):  2.45E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  119.5
       log Kow used: 3.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  39 mg/L (25 deg C)
        Exper. Ref:  MACKAY,D & SHIU,WY (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.124 mg/L
    Wat Sol (Exper. database match) =  39.00
       Exper. Ref:  MACKAY,D & SHIU,WY (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-004  atm-m3/mole
   Group Method:   1.69E-004  atm-m3/mole
   Exper Database: 1.52E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.812E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (exp database)
  Log Kaw used:  -1.207  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7960
   Biowin2 (Non-Linear Model)     :   0.1563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7663  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2931
   Biowin6 (MITI Non-Linear Model):   0.0782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8404
 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):  32.7 Pa (0.245 mm Hg)
  Log Koa (Koawin est  ): 4.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-008 
       Octanol/air (Koa) model:  4.86E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-006 
       Mackay model           :  7.35E-006 
       Octanol/air (Koa) model:  3.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5964 E-12 cm3/molecule-sec
      Half-Life =     1.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 1.679 (BCF = 47.79)
       log Kow used: 3.09 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00152 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.912  hours
    Half-Life from Model Lake :      134.9  hours   (5.622 days)

 Removal In Wastewater Treatment:
    Total removal:              41.53  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     5.11  percent
    Total to Air:               36.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.41            45.9         1000       
   Water     21.1            360          1000       
   Soil      71              720          1000       
   Sediment  0.418           3.24e+003    0          
     Persistence Time: 316 hr




                    

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