ChemSpider 2D Image | (S)-Supinidine | C8H13NO

(S)-Supinidine

  • Molecular FormulaC8H13NO
  • Average mass139.195 Da
  • Monoisotopic mass139.099716 Da
  • ChemSpider ID144350
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(S)-Supinidine
(−)-supinidine
(7aS)-2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-ylmethanol [ACD/IUPAC Name]
(7aS)-2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-ylmethanol [German] [ACD/IUPAC Name]
(7aS)-2,3,5,7a-Tétrahydro-1H-pyrrolizin-7-ylméthanol [French] [ACD/IUPAC Name]
1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-, (7aS)- [ACD/Index Name]
1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-, (S)-
supinidine
551-59-7 [RN]
Supinidine?

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

C10400 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 223.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 104.8±21.8 °C
Index of Refraction: 1.574
Molar Refractivity: 40.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -2.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 23 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 121.4±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00398  (Modified Grain method)
    Subcooled liquid VP: 0.00619 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):  2.79e+005
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9236e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.613E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -7.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6347
   Biowin2 (Non-Linear Model)     :   0.4818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7967  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5213
   Biowin6 (MITI Non-Linear Model):   0.4866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5941
 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):  0.825 Pa (0.00619 mm Hg)
  Log Koa (Koawin est  ): 7.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E-006 
       Octanol/air (Koa) model:  2.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000131 
       Mackay model           :  0.000291 
       Octanol/air (Koa) model:  0.0016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6044 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 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): 0.000211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.13
      Log Koc:  1.345 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.223E+005  hours   (2.593E+004 days)
    Half-Life from Model Lake : 6.789E+006  hours   (2.829E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0184          0.493        1000       
   Water     39.5            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0748          3.24e+003    0          
     Persistence Time: 500 hr




                    

Click to predict properties on the Chemicalize site






Advertisement