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Search term: Pyrrolizidine (Found by approved synonym)

ChemSpider 2D Image | pyrrolizidine | C7H13N


  • Molecular FormulaC7H13N
  • Average mass111.185 Da
  • Monoisotopic mass111.104797 Da
  • ChemSpider ID12039

More details:

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

1H-Pyrrolizine, hexahydro- [ACD/Index Name]
Hexahydro-1H-pyrrolizin [German] [ACD/IUPAC Name]
Hexahydro-1H-pyrrolizine [ACD/IUPAC Name]
Hexahydro-1H-pyrrolizine [French] [ACD/IUPAC Name]
pyrrolizidine [Wiki]
1H-Pyrrolizine, hexahydro- (8CI)(9CI)

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

HSDB 4300 [DBID]
NSC 90874 [DBID]
NSC145060 [DBID]
NSC90874 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 145.8±8.0 °C at 760 mmHg
Vapour Pressure: 4.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 34.2±15.3 °C
Index of Refraction: 1.513
Molar Refractivity: 34.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 34.3±5.0 dyne/cm
Molar Volume: 113.9±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.844e+004
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -3.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4894
   Biowin2 (Non-Linear Model)     :   0.3115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4273
   Biowin6 (MITI Non-Linear Model):   0.4417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9194
 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):  701 Pa (5.26 mm Hg)
  Log Koa (Koawin est  ): 4.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-009 
       Octanol/air (Koa) model:  1.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-007 
       Mackay model           :  3.42E-007 
       Octanol/air (Koa) model:  1.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4733 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.48E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229
      Log Koc:  2.360 

 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 = 0.613 (BCF = 4.098)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.01  hours   (1.209 days)
    Half-Life from Model Lake :      404.9  hours   (16.87 days)

 Removal In Wastewater Treatment:
    Total removal:               3.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                1.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.701           7.45         1000       
   Water     37.4            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 616 hr


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