ChemSpider 2D Image | 2,2-Diallylpyrrolidine | C10H17N

2,2-Diallylpyrrolidine

  • Molecular FormulaC10H17N
  • Average mass151.249 Da
  • Monoisotopic mass151.136093 Da
  • ChemSpider ID498724

More details:

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

2,2-bis(prop-2-en-1-yl)pyrrolidine
2,2-Diallylpyrrolidin [German] [ACD/IUPAC Name]
2,2-Diallylpyrrolidine [ACD/IUPAC Name]
2,2-Diallylpyrrolidine [French] [ACD/IUPAC Name]
40162-97-8 [RN]
Pyrrolidine, 2,2-di-2-propen-1-yl- [ACD/Index Name]
[40162-97-8] [RN]
2,2-bis(prop-2-enyl)pyrrolidine
2,2-di(prop-2-en-1-yl)pyrrolidine
2,2-Diallyl-pyrrolidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02188353 [DBID]
BAS 02102335 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 192.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 61.0±14.2 °C
Index of Refraction: 1.453
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 181.5±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.176  (Modified Grain method)
    Subcooled liquid VP: 0.188 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3040
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -2.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6454
   Biowin2 (Non-Linear Model)     :   0.5616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5582
   Biowin6 (MITI Non-Linear Model):   0.5033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0701
 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):  25.1 Pa (0.188 mm Hg)
  Log Koa (Koawin est  ): 5.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-007 
       Octanol/air (Koa) model:  9.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-006 
       Mackay model           :  9.57E-006 
       Octanol/air (Koa) model:  7.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.5441 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 6.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1616
      Log Koc:  3.208 

 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 = 1.464 (BCF = 29.08)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.58  hours
    Half-Life from Model Lake :      316.7  hours   (13.2 days)

 Removal In Wastewater Treatment:
    Total removal:               6.34  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  percent
    Total to Air:                2.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           1.72         1000       
   Water     18.8            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.283           8.1e+003     0          
     Persistence Time: 908 hr

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