NORCAMPHOR C7H10O structure

C7H10O structure
Molecular Formula C7H10O
Average mass 110.154 Da
Density 1.1±0.1 g/cm3
Boiling Point 170.0±0.0 °C at 760 mmHg
Flash Point 33.9±0.0 °C
Molar Refractivity 30.5±0.3 cm3
Polarizability 12.1±0.5 10-24cm3
Surface Tension 37.9±3.0 dyne/cm
Molar Volume 101.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-37191]
    • Safety:

      11 Alfa Aesar L01491
      20/21/22 Novochemy
      [NC-37191]
      20/21/36/37/39 Novochemy
      [NC-37191]
      4.1 Alfa Aesar L01491
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L01491
      FLAMMABLE Alfa Aesar L01491
      GHS07; GHS09 Novochemy
      [NC-37191]
      H228 Alfa Aesar L01491
      H332; H403 Novochemy
      [NC-37191]
      P210-P280-P240-P241-P370+P378a Alfa Aesar L01491
      P309+P311; P211; P242 Novochemy
      [NC-37191]
      Warning Alfa Aesar L01491
      Warning Novochemy
      [NC-37191]
      Xn Novochemy
      [NC-37191]
  • Gas Chromatography
    • Retention Index (Kovats):

      913 (estimated with error: 57) NIST Spectra mainlib_113177, replib_152407, replib_138828, replib_235495
    • Retention Index (Normal Alkane):

      983 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(5min) =>5C/min =>100C(4min) =>50C/min =>250C(20min); CAS no: 497381; Active phase: SPB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Plettner, E.; Mohle, A.; Mwangi, M.T.; Griscti, J.; Patrick, B.O.; Nair, R.; Batchelor, R.J.; Einstein, F., 2-Chlorobicyclo[2.2.1]hept-5-ene-2-carboxamide and 2-chlorobicyclo[2.2.1]heptane-2-carboxamide as precursors of bicyclo[2.2.1]hept-5-en-2-one and bicyclo[2.2.1]heptan-2-one: resolution, absolute configuration and hydrogen-bonding properties, Tetrahedron: Asymmetry, 16, 2005, 2754-2763.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 170.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 33.9±0.0 °C
Index of Refraction: 1.511
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.79
ACD/KOC (pH 5.5): 90.29
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.79
ACD/KOC (pH 7.4): 90.29
Polar Surface Area: 17 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 101.7±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) = 1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 169.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): -9.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.09 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3692
 log Kow used: 1.72 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1930 mg/L (20 deg C)
 Exper. Ref: SEIDALL, A (1941)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9279.3 mg/L
 Wat Sol (Exper. database match) = 1930.00
 Exper. Ref: SEIDALL, A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.99E-005 atm-m3/mole
 Group Method: 3.88E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.205E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.72 (KowWin est)
 Log Kaw used: -2.913 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.633
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7019
 Biowin2 (Non-Linear Model) : 0.7294
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9333 (weeks )
 Biowin4 (Primary Survey Model) : 3.6666 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6060
 Biowin6 (MITI Non-Linear Model): 0.7040
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0430
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 255 Pa (1.91 mm Hg)
 Log Koa (Koawin est ): 4.633
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.18E-008 
 Octanol/air (Koa) model: 1.05E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.25E-007 
 Mackay model : 9.42E-007 
 Octanol/air (Koa) model: 8.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.7486 E-12 cm3/molecule-sec
 Half-Life = 0.910 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.925 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.84E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 26.81
 Log Koc: 1.428 

 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 = 0.624 (BCF = 4.21)
 log Kow used: 1.72 (estimated)

 Volatilization from Water:
 Henry LC: 3.88E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 159.4 hours (6.644 days)
 Half-Life from Model Lake : 1827 hours (76.14 days)

 Removal In Wastewater Treatment:
 Total removal: 2.27 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.96 percent
 Total to Air: 0.22 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.09 21.8 1000 
 Water 35 360 1000 
 Soil 62.8 720 1000 
 Sediment 0.0956 3.24e+003 0 
 Persistence Time: 400 hr




 

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