ChemSpider 2D Image | N-(3,3-Dimethylbutyl)cyclopentanamine | C11H23N

N-(3,3-Dimethylbutyl)cyclopentanamine

  • Molecular FormulaC11H23N
  • Average mass169.307 Da
  • Monoisotopic mass169.183044 Da
  • ChemSpider ID19332238

More details:

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

Cyclopentanamine, N-(3,3-dimethylbutyl)- [ACD/Index Name]
N-(3,3-Dimethylbutyl)cyclopentanamin [German] [ACD/IUPAC Name]
N-(3,3-Dimethylbutyl)cyclopentanamine [ACD/IUPAC Name]
N-(3,3-Diméthylbutyl)cyclopentanamine [French] [ACD/IUPAC Name]
951160-89-7 [RN]
MFCD12771243

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

Density: 0.8±0.1 g/cm3
Boiling Point: 215.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 76.1±15.8 °C
Index of Refraction: 1.457
Molar Refractivity: 54.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.15
Polar Surface Area: 12 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 28.6±5.0 dyne/cm
Molar Volume: 200.4±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.217  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  267
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1401.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -2.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6368
   Biowin2 (Non-Linear Model)     :   0.4978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5008
   Biowin6 (MITI Non-Linear Model):   0.3743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0518
 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):  26.7 Pa (0.2 mm Hg)
  Log Koa (Koawin est  ): 6.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  5.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-006 
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  4.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.6856 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  439.9
      Log Koc:  2.643 

 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 = 2.342 (BCF = 219.6)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.441  hours
    Half-Life from Model Lake :      212.1  hours   (8.837 days)

 Removal In Wastewater Treatment:
    Total removal:              30.66  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    27.03  percent
    Total to Air:                3.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.157           2.65         1000       
   Water     13.4            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  2.8             8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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