ChemSpider 2D Image | cyclopentenylpyrrolidine | C9H15N

cyclopentenylpyrrolidine

  • Molecular FormulaC9H15N
  • Average mass137.222 Da
  • Monoisotopic mass137.120453 Da
  • ChemSpider ID73600

More details:

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

1-(1-Cyclopenten-1-yl)pyrrolidin [German] [ACD/IUPAC Name]
1-(1-Cyclopenten-1-yl)pyrrolidine [ACD/IUPAC Name]
1-(1-Cyclopentén-1-yl)pyrrolidine [French] [ACD/IUPAC Name]
1-(1-Pyrrolidinyl)-1-cyclopentene
1-(1-Pyrrolidinyl)cyclopentene
1-(Cyclopent-1-en-1-yl)pyrrolidine
1-(Cyclopent-1'-enyl)pyrrolidine
1-Cyclopentenylpyrrolidine
1-Pyrrolidino-1-cyclopentene
1-Pyrrolidinocyclopentene
More...

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

04.07.7148 [DBID]
149446_ALDRICH [DBID]
7148/7/4 0:00:00 [DBID]
714874 [DBID]
NSC 29653 [DBID]
NSC29653 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 220.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 79.3±15.9 °C
Index of Refraction: 1.553
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.86
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.12
Polar Surface Area: 3 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 133.4±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.445  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5256
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -2.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4770
   Biowin2 (Non-Linear Model)     :   0.2382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3633
   Biowin6 (MITI Non-Linear Model):   0.3563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1524
 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):  54.1 Pa (0.406 mm Hg)
  Log Koa (Koawin est  ): 5.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-008 
       Octanol/air (Koa) model:  3.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-006 
       Mackay model           :  4.43E-006 
       Octanol/air (Koa) model:  2.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.9991 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 3.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  779.1
      Log Koc:  2.892 

 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 = 1.303 (BCF = 20.1)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       10.8  hours
    Half-Life from Model Lake :      216.1  hours   (9.002 days)

 Removal In Wastewater Treatment:
    Total removal:               6.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.23  percent
    Total to Air:                3.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           1.25         1000       
   Water     20              900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 796 hr

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