ChemSpider 2D Image | (2-Chloropropyl)benzene | C9H11Cl

(2-Chloropropyl)benzene

  • Molecular FormulaC9H11Cl
  • Average mass154.637 Da
  • Monoisotopic mass154.054932 Da
  • ChemSpider ID201579

More details:

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

(2-Chloropropyl)benzene [ACD/IUPAC Name]
(2-Chloropropyl)benzène [French] [ACD/IUPAC Name]
(2-Chlorpropyl)benzol [German] [ACD/IUPAC Name]
10304-81-1 [RN]
1-Phenyl-2-chloropropane
2-Chloro-1-phenylpropane
Benzene, (2-chloropropyl)- [ACD/Index Name]
Benzene,(2-chloropropyl)-
(1-Chloro-ethyl)methylbenzene
(2-Chloropropyl)-benzene
More...

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

NSC27450 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1133 (estimated with error: 72) NIST Spectra mainlib_156672, replib_5159

    • Retention Index (Normal Alkane):

      1138 (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: 10304811; 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
      1127 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10304811; 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: 211.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 79.7±11.4 °C
Index of Refraction: 1.513
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 480.42
ACD/KOC (pH 5.5): 2891.39
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 480.42
ACD/KOC (pH 7.4): 2891.39
Polar Surface Area: 0 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 150.5±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.336  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.79
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-003  atm-m3/mole
   Group Method:   3.08E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -0.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7453
   Biowin2 (Non-Linear Model)     :   0.7919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1883
   Biowin6 (MITI Non-Linear Model):   0.1014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1952
 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):  41.1 Pa (0.308 mm Hg)
  Log Koa (Koawin est  ): 4.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-008 
       Octanol/air (Koa) model:  8.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.64E-006 
       Mackay model           :  5.84E-006 
       Octanol/air (Koa) model:  6.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1370 E-12 cm3/molecule-sec
      Half-Life =     1.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1476
      Log Koc:  3.169 

 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 = 2.151 (BCF = 141.7)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.633  hours
    Half-Life from Model Lake :      143.9  hours   (5.996 days)

 Removal In Wastewater Treatment:
    Total removal:              27.73  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    17.24  percent
    Total to Air:               10.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2               41.8         1000       
   Water     11.5            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  1.33            8.1e+003     0          
     Persistence Time: 941 hr

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