ChemSpider 2D Image | 2,3-Dihydro-1H-pyrrolizine | C7H9N

2,3-Dihydro-1H-pyrrolizine

  • Molecular FormulaC7H9N
  • Average mass107.153 Da
  • Monoisotopic mass107.073502 Da
  • ChemSpider ID227654

More details:

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

13618-87-6 [RN]
1H-Pyrrolizine, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1H-pyrrolizin [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-pyrrolizine [ACD/IUPAC Name]
2,3-Dihydro-1H-pyrrolizine [French] [ACD/IUPAC Name]
158335-65-0 [RN]
dihydropyrrolizine
MFCD12923833

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

NSC89242 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 184.7±9.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 65.5±18.7 °C
Index of Refraction: 1.598
Molar Refractivity: 33.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.10
ACD/KOC (pH 5.5): 565.08
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.10
ACD/KOC (pH 7.4): 565.08
Polar Surface Area: 5 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 98.6±7.0 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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1089
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1843.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.861E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -2.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7512
   Biowin2 (Non-Linear Model)     :   0.8874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4018
   Biowin6 (MITI Non-Linear Model):   0.5352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1880
 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):  269 Pa (2.02 mm Hg)
  Log Koa (Koawin est  ): 4.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-008 
       Octanol/air (Koa) model:  1.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-007 
       Mackay model           :  8.91E-007 
       Octanol/air (Koa) model:  8.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3748 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  540.1
      Log Koc:  2.732 

 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 = 1.111 (BCF = 12.92)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.000125 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.905  hours
    Half-Life from Model Lake :      151.2  hours   (6.301 days)

 Removal In Wastewater Treatment:
    Total removal:               8.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                5.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.238           1.27         1000       
   Water     26.8            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.148           3.24e+003    0          
     Persistence Time: 356 hr

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