(3-Chloropropyl)benzene C9H11Cl structure

C9H11Cl structure
Molecular Formula C9H11Cl
Average mass 154.637 Da
Density 1.0±0.1 g/cm3
Boiling Point 220.2±9.0 °C at 760 mmHg
Flash Point 87.2±0.0 °C
Molar Refractivity 45.3±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 33.8±3.0 dyne/cm
Molar Volume 150.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B20445
      36/37/38 Alfa Aesar B20445
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20445
      GHS07 Biosynth W-109386
      H315 Biosynth W-109386
      H315-H319-H335 Alfa Aesar B20445
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20445
      Warning Alfa Aesar B20445
      Warning Biosynth W-109386
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20445
  • Gas Chromatography
    • Retention Index (Kovats):

      1218 (estimated with error: 72) NIST Spectra mainlib_107669, replib_21657, replib_113009, replib_239255
    • Retention Index (Normal Alkane):

      1164 (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: 104529; 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
      1175 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104529; 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
    • Retention Index (Linear):

      1186.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 104529; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 220.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 87.2±0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 365.80
ACD/KOC (pH 5.5): 2378.88
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 365.80
ACD/KOC (pH 7.4): 2378.88
Polar Surface Area: 0 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 150.1±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) = 3.78
 Log Kow (Exper. database match) = 3.55
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 223.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): -4.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.134 (Mean VP of Antoine & Grain methods)
 BP (exp database): 219.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 67.27
 log Kow used: 3.55 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 20.942 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: 2.68E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.053E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.55 (exp database)
 Log Kaw used: -0.821 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.371
 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) : 0.3374
 Biowin6 (MITI Non-Linear Model): 0.2240
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4926
 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): 16.7 Pa (0.125 mm Hg)
 Log Koa (Koawin est ): 4.371
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.8E-007 
 Octanol/air (Koa) model: 5.77E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.5E-006 
 Mackay model : 1.44E-005 
 Octanol/air (Koa) model: 4.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.8440 E-12 cm3/molecule-sec
 Half-Life = 1.563 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.754 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.05E-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 = 2.033 (BCF = 108)
 log Kow used: 3.55 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000268 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.986 hours
 Half-Life from Model Lake : 147.8 hours (6.156 days)

 Removal In Wastewater Treatment:
 Total removal: 23.19 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 13.32 percent
 Total to Air: 9.70 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.9 37.5 1000 
 Water 12 900 1000 
 Soil 85.1 1.8e+003 1000 
 Sediment 0.982 8.1e+003 0 
 Persistence Time: 924 hr




 

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