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Search term: MF = 'C_{10}H_{15}Br'
ChemSpider 2D Image | (4S)-1-(Bromomethyl)-4-isopropenylcyclohexene | C10H15Br

(4S)-1-(Bromomethyl)-4-isopropenylcyclohexene

  • Molecular FormulaC10H15Br
  • Average mass215.130 Da
  • Monoisotopic mass214.035706 Da
  • ChemSpider ID9249923

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-1-(Brommethyl)-4-isopropenylcyclohexen [German] [ACD/IUPAC Name]
(4S)-1-(Bromomethyl)-4-isopropenylcyclohexene [ACD/IUPAC Name]
(4S)-1-(Bromométhyl)-4-isopropénylcyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 1-(bromomethyl)-4-(1-methylethenyl)-, (4S)- [ACD/Index Name]
83059-12-5 [RN]
CYCLOHEXENE, 1-(BROMOMETHYL)-4-(1-METHYLETHENYL)-, (S)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 225.8±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 87.0±15.8 °C
Index of Refraction: 1.510
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1912.01
ACD/KOC (pH 5.5): 7771.18
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1912.01
ACD/KOC (pH 7.4): 7771.18
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 177.5±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.109  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.401
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.511 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.202E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  0.253  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5990
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7527  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3089
   Biowin6 (MITI Non-Linear Model):   0.0420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6004
 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):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 4.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  2.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  1.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.4872 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.854375 E-17 cm3/molecule-sec
      Half-Life =     0.146 Days (at 7E11 mol/cm3)
      Half-Life =      3.502 Hrs
   Fraction sorbed to airborne particulates (phi): 1.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2557
      Log Koc:  3.408 

 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 = 3.282 (BCF = 1913)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.0438 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.516  hours
    Half-Life from Model Lake :      139.5  hours   (5.814 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.56  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    57.13  percent
    Total to Air:               39.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.2             1.3          1000       
   Water     12.8            360          1000       
   Soil      65.9            720          1000       
   Sediment  21              3.24e+003    0          
     Persistence Time: 466 hr

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