ChemSpider 2D Image | (1S,7aS)-1-Hydroxy-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizinium | C8H14NO2

(1S,7aS)-1-Hydroxy-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizinium

  • Molecular FormulaC8H14NO2
  • Average mass156.202 Da
  • Monoisotopic mass156.101898 Da
  • ChemSpider ID5366417

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,7aS)-1-Hydroxy-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizinium [ACD/IUPAC Name]
(1S,7aS)-1-Hydroxy-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizinium [German] [ACD/IUPAC Name]
(1S,7aS)-1-Hydroxy-7-(hydroxyméthyl)-2,3,5,7a-tétrahydro-1H-pyrrolizinium [French] [ACD/IUPAC Name]
1H-Pyrrolizinium, 2,3,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, (1S,7aS)- [ACD/Index Name]

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

ZINC00525680 [DBID]

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

Density:
Boiling Point: 291.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.6±6.0 kJ/mol
Flash Point: 161.4±26.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -3.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 45 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-011  (Modified Grain method)
    Subcooled liquid VP: 3.05E-009 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):  1e+006
       log Kow used: -3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1361e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.33  (KowWin est)
  Log Kaw used:  -15.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9906
   Biowin2 (Non-Linear Model)     :   0.9537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1739  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8813  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7001
   Biowin6 (MITI Non-Linear Model):   0.7664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3352
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.07E-007 Pa (3.05E-009 mm Hg)
  Log Koa (Koawin est  ): 12.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38 
       Octanol/air (Koa) model:  1.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.4145 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.075 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.858E+014  hours   (1.191E+013 days)
    Half-Life from Model Lake : 3.118E+015  hours   (1.299E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2e-008        0.493        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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