ChemSpider 2D Image | 1-[(Z)-2-Bromo-1-(4-ethoxycyclohexyl)-2-phenylvinyl]-4-ethoxybenzene | C24H29BrO2

1-[(Z)-2-Bromo-1-(4-ethoxycyclohexyl)-2-phenylvinyl]-4-ethoxybenzene

  • Molecular FormulaC24H29BrO2
  • Average mass429.390 Da
  • Monoisotopic mass428.135071 Da
  • ChemSpider ID2301349

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(Z)-2-Brom-1-(4-ethoxycyclohexyl)-2-phenylvinyl]-4-ethoxybenzol [German] [ACD/IUPAC Name]
1-[(Z)-2-Bromo-1-(4-ethoxycyclohexyl)-2-phenylvinyl]-4-ethoxybenzene [ACD/IUPAC Name]
1-[(Z)-2-Bromo-1-(4-éthoxycyclohexyl)-2-phénylvinyl]-4-éthoxybenzène [French] [ACD/IUPAC Name]
Benzene, 1-[(Z)-2-bromo-1-(4-ethoxycyclohexyl)-2-phenylethenyl]-4-ethoxy- [ACD/Index Name]
60883-77-4 [RN]
Debestran

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

Density: 1.2±0.1 g/cm3
Boiling Point: 507.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 186.2±25.6 °C
Index of Refraction: 1.582
Molar Refractivity: 115.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 95526.01
ACD/KOC (pH 5.5): 127746.91
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 95526.01
ACD/KOC (pH 7.4): 127746.91
Polar Surface Area: 18 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 346.5±5.0 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) =  7.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-009  (Modified Grain method)
    Subcooled liquid VP: 1.5E-007 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):  0.0003208
       log Kow used: 7.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029254 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 :   8.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.953E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.96  (KowWin est)
  Log Kaw used:  -5.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4096
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2344  (months      )
   Biowin4 (Primary Survey Model) :   3.3359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0055
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0331
 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):  2E-005 Pa (1.5E-007 mm Hg)
  Log Koa (Koawin est  ): 13.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  6.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.844 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.4880 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.434 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    22.931999 E-17 cm3/molecule-sec
      Half-Life =     0.050 Days (at 7E11 mol/cm3)
      Half-Life =      1.199 Hrs
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.589E+005
      Log Koc:  5.747 

 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 = 3.497 (BCF = 3139)
       log Kow used: 7.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.416E+004  hours   (590 days)
    Half-Life from Model Lake : 1.546E+005  hours   (6443 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00822         0.846        1000       
   Water     1.4             1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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