ChemSpider 2D Image | 1-Bromo-4-(trans-4-pentylcyclohexyl)benzene | C17H25Br

1-Bromo-4-(trans-4-pentylcyclohexyl)benzene

  • Molecular FormulaC17H25Br
  • Average mass309.284 Da
  • Monoisotopic mass308.113953 Da
  • ChemSpider ID18672911

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Brom-4-(trans-4-pentylcyclohexyl)benzol [German] [ACD/IUPAC Name]
1-Bromo-4-(trans-4-pentylcyclohexyl)benzene [ACD/IUPAC Name]
1-Bromo-4-(trans-4-pentylcyclohexyl)benzène [French] [ACD/IUPAC Name]
79832-89-6 [RN]
9725317 [Beilstein]
Benzene, 1-bromo-4-(trans-4-pentylcyclohexyl)- [ACD/Index Name]
L6TJ A5 DR DE &&trans-Form [WLN]
[79832-89-6] [RN]
1-Bromo-4-(trans-4-n-pentylcyclohexyl)benzene
4-(trans-4'-n-pentylcyclohexyl)Bromobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 363.0±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 165.9±16.5 °C
    Index of Refraction: 1.518
    Molar Refractivity: 83.0±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.13
    ACD/LogD (pH 5.5): 7.49
    ACD/BCF (pH 5.5): 287984.53
    ACD/KOC (pH 5.5): 281442.97
    ACD/LogD (pH 7.4): 7.49
    ACD/BCF (pH 7.4): 287984.53
    ACD/KOC (pH 7.4): 281442.97
    Polar Surface Area: 0 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 273.9±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) =  8.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000159 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):  0.001358
       log Kow used: 8.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-002  atm-m3/mole
   Group Method:   1.12E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.990E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.08  (KowWin est)
  Log Kaw used:  -0.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6531
   Biowin2 (Non-Linear Model)     :   0.3452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2713
   Biowin6 (MITI Non-Linear Model):   0.1674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3609
 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):  0.0212 Pa (0.000159 mm Hg)
  Log Koa (Koawin est  ): 8.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  4.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00509 
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.00323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2296 E-12 cm3/molecule-sec
      Half-Life =     0.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.988E+005
      Log Koc:  5.298 

 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 = 3.328 (BCF = 2127)
       log Kow used: 8.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.0112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.887  hours
    Half-Life from Model Lake :        168  hours   (7.002 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.175           13.3         1000       
   Water     1.92            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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