ChemSpider 2D Image | N,N-Dimethylcyclopentanamine | C7H15N

N,N-Dimethylcyclopentanamine

  • Molecular FormulaC7H15N
  • Average mass113.201 Da
  • Monoisotopic mass113.120445 Da
  • ChemSpider ID123831

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cyclopentanamine, N,N-dimethyl- [ACD/Index Name]
N,N-Dimethylcyclopentanamin [German] [ACD/IUPAC Name]
N,N-Dimethylcyclopentanamine [ACD/IUPAC Name]
N,N-Diméthylcyclopentanamine [French] [ACD/IUPAC Name]
18636-91-4 [RN]
4492-51-7 [RN]
Cyclopentanamine,N,N-dimethyl-
MFCD05263208
N,N-Dimethyl Cyclopentylamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 136.4±8.0 °C at 760 mmHg
Vapour Pressure: 7.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 28.2±15.3 °C
Index of Refraction: 1.459
Molar Refractivity: 36.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 27.9±5.0 dyne/cm
Molar Volume: 132.7±5.0 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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.033e+004
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.500E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -2.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4884
   Biowin2 (Non-Linear Model)     :   0.3054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3827
   Biowin6 (MITI Non-Linear Model):   0.3259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8385
 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):  1.39E+003 Pa (10.4 mm Hg)
  Log Koa (Koawin est  ): 4.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-009 
       Octanol/air (Koa) model:  7.93E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-008 
       Mackay model           :  1.73E-007 
       Octanol/air (Koa) model:  6.34E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6163 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.68
      Log Koc:  1.576 

 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 = 0.699 (BCF = 5.002)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.54  hours
    Half-Life from Model Lake :        237  hours   (9.874 days)

 Removal In Wastewater Treatment:
    Total removal:               4.67  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                2.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.362           2.87         1000       
   Water     34.8            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 563 hr

Click to predict properties on the Chemicalize site


Advertisement