6-Heptyn-1-ol C7H12O structure

C7H12O structure
Molecular Formula C7H12O
Average mass 112.170 Da
Density 0.9±0.1 g/cm3
Boiling Point 174.3±23.0 °C at 760 mmHg
Flash Point 92.8±14.9 °C
Molar Refractivity 33.8±0.3 cm3
Polarizability 13.4±0.5 10-24cm3
Surface Tension 35.7±3.0 dyne/cm
Molar Volume 125.4±3.0 cm3
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      [NC-05843]
      Colorless Liquid Novochemy
      [NC-05843]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-05843]
      36/37/38 Novochemy
      [NC-05843]
      GHS02; GHS07; GHS09 Novochemy
      [NC-05843]
      H332; H403 Novochemy
      [NC-05843]
      IRRITANT Matrix Scientific 073602
      P309+P311; P211; P242 Novochemy
      [NC-05843]
      R52/53 Novochemy
      [NC-05843]
      Warning Novochemy
      [NC-05843]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 174.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.8±6.0 kJ/mol
Flash Point: 92.8±14.9 °C
Index of Refraction: 1.452
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.96
ACD/KOC (pH 5.5): 139.50
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.96
ACD/KOC (pH 7.4): 139.50
Polar Surface Area: 20 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 125.4±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) = 1.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 187.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.155 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.666e+004
log Kow used: 1.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4460.6 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.83E-006 atm-m3/mole
Group Method: 7.05E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.373E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.54 (KowWin est)
Log Kaw used: -4.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.666
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8529
Biowin2 (Non-Linear Model) : 0.9265
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1113 (weeks )
Biowin4 (Primary Survey Model) : 3.8153 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7866
Biowin6 (MITI Non-Linear Model): 0.9198
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0988
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): 18.4 Pa (0.138 mm Hg)
Log Koa (Koawin est ): 5.666
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.63E-007 
Octanol/air (Koa) model: 1.14E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.89E-006 
Mackay model : 1.3E-005 
Octanol/air (Koa) model: 9.1E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.5488 E-12 cm3/molecule-sec
Half-Life = 0.646 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.756 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 9.47E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 15.33
Log Koc: 1.185 
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 = 0.488 (BCF = 3.075)
log Kow used: 1.54 (estimated)
Volatilization from Water:
Henry LC: 7.05E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 880.6 hours (36.69 days)
Half-Life from Model Lake : 9696 hours (404 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.49 15.5 1000 
Water 36.9 360 1000 
Soil 61.6 720 1000 
Sediment 0.0895 3.24e+003 0 
Persistence Time: 402 hr

Click to predict properties on the Chemicalize site

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