ChemSpider 2D Image | 5-[(Z)-1-Chloro-2-phenylvinyl]-1,2-dihydroacenaphthylene | C20H15Cl

5-[(Z)-1-Chloro-2-phenylvinyl]-1,2-dihydroacenaphthylene

  • Molecular FormulaC20H15Cl
  • Average mass290.786 Da
  • Monoisotopic mass290.086243 Da
  • ChemSpider ID4794973

  • Double-bond stereo - Double-bond stereo

More details:

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

5-[(Z)-1-Chlor-2-phenylvinyl]-1,2-dihydroacenaphthylen [German] [ACD/IUPAC Name]
5-[(Z)-1-Chloro-2-phenylvinyl]-1,2-dihydroacenaphthylene [ACD/IUPAC Name]
5-[(Z)-1-Chloro-2-phénylvinyl]-1,2-dihydroacénaphtylène [French] [ACD/IUPAC Name]
Acenaphthylene, 5-[(Z)-1-chloro-2-phenylethenyl]-1,2-dihydro- [ACD/Index Name]
5-((Z)-1-chloro-2-phenylethenyl)-1,2-dihydroacenaphthylene
5-((Z)-1-chloro-2-phenylethenyl)-1,2-dihydroacenaphthylene (en)
5-[(Z)-1-chloro-2-phenylethenyl]-1,2-dihydroacenaphthylene
681463-32-1 [RN]
AC1O152F
MFCD01109998

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

Density: 1.2±0.1 g/cm3
Boiling Point: 456.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 224.0±18.3 °C
Index of Refraction: 1.726
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.15
ACD/BCF (pH 5.5): 27919.74
ACD/KOC (pH 5.5): 52962.45
ACD/LogD (pH 7.4): 6.15
ACD/BCF (pH 7.4): 27919.74
ACD/KOC (pH 7.4): 52962.45
Polar Surface Area: 0 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 232.9±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) =  7.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-006  (Modified Grain method)
    Subcooled liquid VP: 1.57E-005 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):  0.006832
       log Kow used: 7.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0074121 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 :   1.73E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.833E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.39  (KowWin est)
  Log Kaw used:  -1.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6258
   Biowin2 (Non-Linear Model)     :   0.2361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4054  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0342
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1187
 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):  0.00209 Pa (1.57E-005 mm Hg)
  Log Koa (Koawin est  ): 8.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  8.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0492 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.00676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.7245 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.571 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.005300 E-17 cm3/molecule-sec
      Half-Life =     0.104 Days (at 7E11 mol/cm3)
      Half-Life =      2.499 Hrs
   Fraction sorbed to airborne particulates (phi): 0.076 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.891E+005
      Log Koc:  5.897 

 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 = 4.280 (BCF = 1.908e+004)
       log Kow used: 7.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.00173 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.317  hours
    Half-Life from Model Lake :      168.3  hours   (7.011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00968         0.598        1000       
   Water     1.99            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.01e+003 hr

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