ChemSpider 2D Image | 3-chloroisopropylbenzene | C9H11Cl

3-chloroisopropylbenzene

  • Molecular FormulaC9H11Cl
  • Average mass154.637 Da
  • Monoisotopic mass154.054932 Da
  • ChemSpider ID63465

More details:

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

(1-Chloro-1-methylethyl)benzene
(2-Chlor-2-propanyl)benzol [German] [ACD/IUPAC Name]
(2-Chloro-2-propanyl)benzene [ACD/IUPAC Name]
(2-Chloro-2-propanyl)benzène [French] [ACD/IUPAC Name]
(2-Chloropropan-2-yl)benzene
213-284-8 [EINECS]
3-chloroisopropylbenzene
934-53-2 [RN]
Benzene, (1-chloro-1-methylethyl)- [ACD/Index Name]
Benzene,(1-chloro-1-methylethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      48-50 ° / 0.5 mm (268.0098-271.2563 °C / 760 mmHg) Oakwood
      48-50 °C / 0.5 mm (268.0098-271.2563 °C / 760 mmHg) Oakwood
      48-50 °C / 0.5 mm (268.0098-271.2563 °C / 760 mmHg) Oakwood 033938
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1070 (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: 934532; 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
      1124 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 934532; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 54(12), 1999, 1272-1279, In original 1272-1279.) 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: 200.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 73.0±11.4 °C
Index of Refraction: 1.506
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 468.08
ACD/KOC (pH 5.5): 2838.02
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 468.08
ACD/KOC (pH 7.4): 2838.02
Polar Surface Area: 0 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 151.0±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.862  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  53.62
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.544 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.271E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -0.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5067
   Biowin2 (Non-Linear Model)     :   0.2761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3627
   Biowin6 (MITI Non-Linear Model):   0.1766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0691
 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):  104 Pa (0.783 mm Hg)
  Log Koa (Koawin est  ): 4.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-008 
       Octanol/air (Koa) model:  7.6E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-006 
       Mackay model           :  2.3E-006 
       Octanol/air (Koa) model:  6.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5678 E-12 cm3/molecule-sec
      Half-Life =     2.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1181
      Log Koc:  3.072 

 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 = 2.122 (BCF = 132.5)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.00369 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.466  hours
    Half-Life from Model Lake :      120.3  hours   (5.011 days)

 Removal In Wastewater Treatment:
    Total removal:              64.17  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    12.88  percent
    Total to Air:               51.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.15            56.2         1000       
   Water     13.9            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  1.51            8.1e+003     0          
     Persistence Time: 587 hr

Click to predict properties on the Chemicalize site


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