ChemSpider 2D Image | (2-Bromoethyl)cyclohexane | C8H15Br

(2-Bromoethyl)cyclohexane

  • Molecular FormulaC8H15Br
  • Average mass191.109 Da
  • Monoisotopic mass190.035706 Da
  • ChemSpider ID14693

More details:

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

(2-Bromethyl)cyclohexan [German] [ACD/IUPAC Name]
(2-Bromoethyl)cyclohexane [ACD/IUPAC Name]
(2-Bromoéthyl)cyclohexane [French] [ACD/IUPAC Name]
1647-26-3 [RN]
1-BROMO-2-CYCLOHEXYLETHANE
216-712-1 [EINECS]
2-CYCLOHEXYLETHYL BROMIDE
Cyclohexane, (2-bromoethyl)- [ACD/Index Name]
(2-BROMOETHYL)-CYCLOHEXANE
[1647-26-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00019398 [DBID]
467952_ALDRICH [DBID]
AI3-17379 [DBID]
NSC46808 [DBID]
NSC6078 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 212.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 81.6±13.6 °C
Index of Refraction: 1.481
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1380.36
ACD/KOC (pH 5.5): 6154.69
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1380.36
ACD/KOC (pH 7.4): 6154.69
Polar Surface Area: 0 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 157.2±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.291  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -57 deg C
    BP  (exp database):  212 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.029
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-002  atm-m3/mole
   Group Method:   8.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.114E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  0.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6104
   Biowin2 (Non-Linear Model)     :   0.0155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8058  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4502
   Biowin6 (MITI Non-Linear Model):   0.1631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6865
 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):  36 Pa (0.27 mm Hg)
  Log Koa (Koawin est  ): 4.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-008 
       Octanol/air (Koa) model:  5.94E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-006 
       Mackay model           :  6.67E-006 
       Octanol/air (Koa) model:  4.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5255 E-12 cm3/molecule-sec
      Half-Life =     0.928 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-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]:
  Total Kb for pH > 8 at 25 deg C :  8.692E-010  L/mol-sec
  Kb Half-Life at pH 8: 2.527E+007  years  
  Kb Half-Life at pH 7: 2.527E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.709 (BCF = 512.2)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.00888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.502  hours
    Half-Life from Model Lake :      132.3  hours   (5.513 days)

 Removal In Wastewater Treatment:
    Total removal:              84.97  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    37.50  percent
    Total to Air:               47.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.19            22.3         1000       
   Water     15.6            360          1000       
   Soil      76.2            720          1000       
   Sediment  5.09            3.24e+003    0          
     Persistence Time: 398 hr

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