2-Cyclopentyl-N,N-dimethylethanamine C9H19N structure

Flashcard maker : Tyree Bender

Molecular Formula C9H19N
Average mass 141.254 Da
Density 0.8±0.1 g/cm3
Boiling Point 164.8±8.0 °C at 760 mmHg
Flash Point 41.2±8.5 °C
Molar Refractivity 45.4±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 29.9±3.0 dyne/cm
Molar Volume 166.6±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.8±0.1 g/cm3
Boiling Point: 164.8±8.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 41.2±8.5 °C
Index of Refraction: 1.457
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.60
Polar Surface Area: 3 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 166.6±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) = 2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 171.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): -26.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.45 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3428
 log Kow used: 2.80 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6238.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.81E-005 atm-m3/mole
 Group Method: 1.20E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.862E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.80 (KowWin est)
 Log Kaw used: -2.443 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.243
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4750
 Biowin2 (Non-Linear Model) : 0.2279
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6322 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3559 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3981
 Biowin6 (MITI Non-Linear Model): 0.3368
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7865
 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): 176 Pa (1.32 mm Hg)
 Log Koa (Koawin est ): 5.243
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.7E-008 
 Octanol/air (Koa) model: 4.3E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.16E-007 
 Mackay model : 1.36E-006 
 Octanol/air (Koa) model: 3.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 86.5545 E-12 cm3/molecule-sec
 Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.483 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.9E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 626.1
 Log Koc: 2.797 

 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 = 1.455 (BCF = 28.54)
 log Kow used: 2.80 (estimated)

 Volatilization from Water:
 Henry LC: 0.00012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.012 hours
 Half-Life from Model Lake : 176.1 hours (7.34 days)

 Removal In Wastewater Treatment:
 Total removal: 9.73 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.05 percent
 Total to Air: 5.58 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.257 2.97 1000 
 Water 17.3 900 1000 
 Soil 82.2 1.8e+003 1000 
 Sediment 0.255 8.1e+003 0 
 Persistence Time: 801 hr




 

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