Found 1 result

Search term: 86579-53-5 (Found by approved synonym)
ChemSpider 2D Image | 1-Bromo-4-(trans-4-propylcyclohexyl)benzene | C15H21Br

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

  • Molecular FormulaC15H21Br
  • Average mass281.231 Da
  • Monoisotopic mass280.082642 Da
  • ChemSpider ID18619814

  • 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-propylcyclohexyl)benzol [German] [ACD/IUPAC Name]
1-Bromo-4-(trans-4-propylcyclohexyl)benzene [ACD/IUPAC Name]
1-Bromo-4-(trans-4-propylcyclohexyl)benzène [French] [ACD/IUPAC Name]
86579-53-5 [RN]
Benzene, 1-bromo-4-(trans-4-propylcyclohexyl)- [ACD/Index Name]
[86579-53-5] [RN]
1-Bromo-4-(trans-4-n-propylcyclohexyl)benzene
1-Bromo-4-(trans-4-propylcyclohex-1-yl)benzene
1-Bromo-4-(trans-4-propylcyclohexyl)-benzene
4-(trans-4'-n-propylcyclohexyl)Bromobenzene
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 332.1±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 149.4±16.5 °C
    Index of Refraction: 1.524
    Molar Refractivity: 73.8±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.06
    ACD/LogD (pH 5.5): 5.92
    ACD/BCF (pH 5.5): 18635.64
    ACD/KOC (pH 5.5): 39655.10
    ACD/LogD (pH 7.4): 5.92
    ACD/BCF (pH 7.4): 18635.64
    ACD/KOC (pH 7.4): 39655.10
    Polar Surface Area: 0 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 240.9±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)
    Subcooled liquid VP: 0.000608 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):  0.01363
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.085723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-002  atm-m3/mole
   Group Method:   5.60E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.833E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -0.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5580
   Biowin2 (Non-Linear Model)     :   0.1105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2559
   Biowin6 (MITI Non-Linear Model):   0.1607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0952
 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):  0.0811 Pa (0.000608 mm Hg)
  Log Koa (Koawin est  ): 7.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E-005 
       Octanol/air (Koa) model:  7.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00133 
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.000598 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4035 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.843E+004
      Log Koc:  4.767 

 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 = 4.673 (BCF = 4.714e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.0056 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.887  hours
    Half-Life from Model Lake :      161.2  hours   (6.717 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.83  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.219           15.7         1000       
   Water     2.07            900          1000       
   Soil      29.6            1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement