ChemSpider 2D Image | o-chlorocumene | C9H11Cl

o-chlorocumene

  • Molecular FormulaC9H11Cl
  • Average mass154.637 Da
  • Monoisotopic mass154.054932 Da
  • ChemSpider ID15532

More details:

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

1-Chlor-2-isopropylbenzol [German] [ACD/IUPAC Name]
1-Chloro-2-(1-methylethyl)benzene
1-chloro-2-(propan-2-yl)benzene
1-Chloro-2-isopropylbenzene [ACD/IUPAC Name]
1-Chloro-2-isopropylbenzène [French] [ACD/IUPAC Name]
1-chloro-2-propan-2-ylbenzene
2077-13-6 [RN]
218-200-3 [EINECS]
2-CHLORO-1-ISOPROPYLBENZENE
Benzene, 1-chloro-2-(1-methylethyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1108 (estimated with error: 72) NIST Spectra mainlib_5157, replib_156671

    • Retention Index (Normal Alkane):

      1102 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; CAS no: 2077136; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Interpretation of Gas Chromatographic Retention Indices in estimation of Structures of Isomeric Products of Radical Chlorinating of Alkyl Arenes, Zh. Org. Khim., 37(2), 2001, 283-293, In original 283-293.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 191.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 71.0±5.9 °C
Index of Refraction: 1.510
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 368.52
ACD/KOC (pH 5.5): 2391.52
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 368.52
ACD/KOC (pH 7.4): 2391.52
Polar Surface Area: 0 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 151.5±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.561  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -74.4 deg C
    BP  (exp database):  191.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.1
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-003  atm-m3/mole
   Group Method:   1.04E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.942E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -0.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5462
   Biowin2 (Non-Linear Model)     :   0.3485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2822
   Biowin6 (MITI Non-Linear Model):   0.2017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1884
 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):  68.1 Pa (0.511 mm Hg)
  Log Koa (Koawin est  ): 4.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E-008 
       Octanol/air (Koa) model:  9.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.59E-006 
       Mackay model           :  3.52E-006 
       Octanol/air (Koa) model:  7.62E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9252 E-12 cm3/molecule-sec
      Half-Life =     2.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.56E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1351
      Log Koc:  3.131 

 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 = 2.452 (BCF = 283.1)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.0104 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.339  hours
    Half-Life from Model Lake :      118.9  hours   (4.953 days)

 Removal In Wastewater Treatment:
    Total removal:              84.15  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    23.16  percent
    Total to Air:               60.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.63            65.4         1000       
   Water     13.5            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 589 hr

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