ChemSpider 2D Image | 4-BROMOPHENYL CYCLOPROPYL CARBINOL | C10H11BrO

4-BROMOPHENYL CYCLOPROPYL CARBINOL

  • Molecular FormulaC10H11BrO
  • Average mass227.098 Da
  • Monoisotopic mass225.999313 Da
  • ChemSpider ID110160

More details:

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

(4-Bromophenyl)(cyclopropyl)methanol [ACD/IUPAC Name]
(4-Bromophényl)(cyclopropyl)méthanol [French] [ACD/IUPAC Name]
(4-Bromphenyl)(cyclopropyl)methanol [German] [ACD/IUPAC Name]
274-546-5 [EINECS]
4-BROMOPHENYL CYCLOPROPYL CARBINOL
4-Bromo-α-cyclopropylbenzyl alcohol
70289-39-3 [RN]
Benzenemethanol, 4-bromo-α-cyclopropyl-
Benzenemethanol, 4-bromo-α-cyclopropyl- [ACD/Index Name]
(4-bromophenyl)-cyclopropylmethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00019251 [DBID]
CCRIS 4693 [DBID]
Maybridge1_000148 [DBID]
MixCom1_000280 [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: 321.4±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 148.2±20.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 52.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.58
    ACD/KOC (pH 5.5): 560.72
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.58
    ACD/KOC (pH 7.4): 560.72
    Polar Surface Area: 20 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 146.0±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000241 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):  196.7
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  758.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -5.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6878
   Biowin2 (Non-Linear Model)     :   0.3151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4394
   Biowin6 (MITI Non-Linear Model):   0.3923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4196
 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):  0.0321 Pa (0.000241 mm Hg)
  Log Koa (Koawin est  ): 8.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-005 
       Octanol/air (Koa) model:  0.000102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00336 
       Mackay model           :  0.00741 
       Octanol/air (Koa) model:  0.00808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0975 E-12 cm3/molecule-sec
      Half-Life =     1.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.8
      Log Koc:  2.173 

 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 = 1.098 (BCF = 12.54)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9882  hours   (411.7 days)
    Half-Life from Model Lake : 1.079E+005  hours   (4497 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.367           25.4         1000       
   Water     15.1            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.518           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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