3-chloroisopropylbenzene C9H11Cl structure – Flashcards

Flashcard maker : Bettina Hugo

Molecular Formula C9H11Cl
Average mass 154.637 Da
Density 1.0±0.1 g/cm3
Boiling Point 200.1±9.0 °C at 760 mmHg
Flash Point 73.0±11.4 °C
Molar Refractivity 44.9±0.3 cm3
Polarizability 17.8±0.5 10-24cm3
Surface Tension 30.2±3.0 dyne/cm
Molar Volume 151.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      48-50 ° / 0.5 mm (268.0098-271.2563 °C / 760 mmHg)
      48-50 °C / 0.5 mm (268.0098-271.2563 °C / 760 mmHg)
  • Miscellaneous
    • Safety:

      Corrosive/Lachrymatory/Keep Cold SynQuest 1700-5-06, 82517
  • 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

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

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds