ChemSpider 2D Image | 2I1ADL56TX | C9H9Cl

2I1ADL56TX

  • Molecular FormulaC9H9Cl
  • Average mass152.621 Da
  • Monoisotopic mass152.039276 Da
  • ChemSpider ID555070
  • Double-bond stereo - Double-bond stereo


More details:






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

(3-chloroprop-1-enyl)benzene
(3-Chloro-propenyl)-benzene
[(1E)-3-Chlor-1-propen-1-yl]benzol [German] [ACD/IUPAC Name]
[(1E)-3-Chloro-1-propen-1-yl]benzene [ACD/IUPAC Name]
[(1E)-3-Chloro-1-propén-1-yl]benzène [French] [ACD/IUPAC Name]
[(1E)-3-Chloroprop-1-En-1-Yl]Benzene
[(1E)-3-Chlorprop-1-en-1-yl]benzol
1-Propene, 3-chloro-1-phenyl-
21087-29-6 [RN]
2I1ADL56TX
More...

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

AI3-01855 [DBID]
MFCD00000986 [DBID]
NSC 5599 [DBID]
NSC5599 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 239.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.577
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.92
ACD/KOC (pH 5.5): 1345.01
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.92
ACD/KOC (pH 7.4): 1345.01
Polar Surface Area: 0 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 141.8±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0808  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -19 deg C
    BP  (exp database):  108 @ 12 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  67.14
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.724 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 :   1.53E-003  atm-m3/mole
   Group Method:   1.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.417E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -1.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6916
   Biowin2 (Non-Linear Model)     :   0.6873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3621
   Biowin6 (MITI Non-Linear Model):   0.1927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4414
 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):  10.2 Pa (0.0762 mm Hg)
  Log Koa (Koawin est  ): 4.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-007 
       Octanol/air (Koa) model:  1.43E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-005 
       Mackay model           :  2.36E-005 
       Octanol/air (Koa) model:  1.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0521 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.8281 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.525 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.945000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.890000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.213 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    14.552 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 2.042 (BCF = 110.2)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000162 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.725  hours
    Half-Life from Model Lake :        166  hours   (6.919 days)

 Removal In Wastewater Treatment:
    Total removal:              20.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.79  percent
    Total to Air:                6.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.32            4.77         1000       
   Water     13              900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 946 hr




                    

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