1-Cyclopentylmethanamine C6H13N structure

C6H13N structure
Molecular Formula C6H13N
Average mass 99.174 Da
Density 0.9±0.1 g/cm3
Boiling Point 118.8±8.0 °C at 760 mmHg
Flash Point 19.5±13.3 °C
Molar Refractivity 31.3±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 33.8±3.0 dyne/cm
Molar Volume 113.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-White Powder Novochemy
      [NC-41416]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-41416]
      36/37/38 Novochemy
      [NC-41416]
      GHS07; GHS09 Novochemy
      [NC-41416]
      H332; H403 Novochemy
      [NC-41416]
      P332+P313; P305+P351+P338 Novochemy
      [NC-41416]
      Warning Novochemy
      [NC-41416]
      Xn Novochemy
      [NC-41416]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 118.8±8.0 °C at 760 mmHg
Vapour Pressure: 16.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.7±3.0 kJ/mol
Flash Point: 19.5±13.3 °C
Index of Refraction: 1.464
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -1.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 113.5±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) = 1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 142.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): -25.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.59 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.847e+004
 log Kow used: 1.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 66429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.38E-005 atm-m3/mole
 Group Method: 4.77E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.505E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.63 (KowWin est)
 Log Kaw used: -3.249 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.879
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8542
 Biowin2 (Non-Linear Model) : 0.9376
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0044 (weeks )
 Biowin4 (Primary Survey Model) : 3.7479 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5911
 Biowin6 (MITI Non-Linear Model): 0.6512
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5988
 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): 684 Pa (5.13 mm Hg)
 Log Koa (Koawin est ): 4.879
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.39E-009 
 Octanol/air (Koa) model: 1.86E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.58E-007 
 Mackay model : 3.51E-007 
 Octanol/air (Koa) model: 1.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 37.6119 E-12 cm3/molecule-sec
 Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.413 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.55E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 210.9
 Log Koc: 2.324 

 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 = 0.556 (BCF = 3.597)
 log Kow used: 1.63 (estimated)

 Volatilization from Water:
 Henry LC: 4.77E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 123.3 hours (5.136 days)
 Half-Life from Model Lake : 1428 hours (59.5 days)

 Removal In Wastewater Treatment:
 Total removal: 2.28 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.92 percent
 Total to Air: 0.27 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.842 6.83 1000 
 Water 36.7 360 1000 
 Soil 62.3 720 1000 
 Sediment 0.0942 3.24e+003 0 
 Persistence Time: 383 hr




 

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