cyclohexylmethylamine C7H15N structure

C7H15N structure
Molecular Formula C7H15N
Average mass 113.201 Da
Density 0.9±0.1 g/cm3
Boiling Point 146.0±8.0 °C at 760 mmHg
Flash Point 43.3±0.0 °C
Molar Refractivity 35.9±0.3 cm3
Polarizability 14.2±0.5 10-24cm3
Surface Tension 32.7±3.0 dyne/cm
Molar Volume 131.2±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 146.0±8.0 °C at 760 mmHg
Vapour Pressure: 4.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 43.3±0.0 °C
Index of Refraction: 1.459
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 131.2±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) = 2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 166.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): -15.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.51 (Mean VP of Antoine & Grain methods)
 BP (exp database): 160 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.665e+004
 log Kow used: 2.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 35397 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.83E-005 atm-m3/mole
 Group Method: 6.74E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.245E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.12 (KowWin est)
 Log Kaw used: -3.126 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.246
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8475
 Biowin2 (Non-Linear Model) : 0.9249
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9734 (weeks )
 Biowin4 (Primary Survey Model) : 3.7277 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5691
 Biowin6 (MITI Non-Linear Model): 0.6120
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4787
 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): 305 Pa (2.29 mm Hg)
 Log Koa (Koawin est ): 5.246
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.83E-009 
 Octanol/air (Koa) model: 4.33E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.55E-007 
 Mackay model : 7.86E-007 
 Octanol/air (Koa) model: 3.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 42.3594 E-12 cm3/molecule-sec
 Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.030 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.7E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 389
 Log Koc: 2.590 

 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 = 0.934 (BCF = 8.592)
 log Kow used: 2.12 (estimated)

 Volatilization from Water:
 Henry LC: 6.74E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 93.51 hours (3.896 days)
 Half-Life from Model Lake : 1109 hours (46.22 days)

 Removal In Wastewater Treatment:
 Total removal: 2.74 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.27 percent
 Total to Air: 0.38 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.681 6.06 1000 
 Water 30.4 360 1000 
 Soil 68.8 720 1000 
 Sediment 0.123 3.24e+003 0 
 Persistence Time: 417 hr




 

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