ChemSpider 2D Image | (11xi)-Sparteine | C15H26N2

(11ξ)-Sparteine

  • Molecular FormulaC15H26N2
  • Average mass234.380 Da
  • Monoisotopic mass234.209595 Da
  • ChemSpider ID4478467

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(11ξ)-Spartein [German] [ACD/IUPAC Name]
(11ξ)-Sparteine [ACD/IUPAC Name]
(11ξ)-Spartéine [French] [ACD/IUPAC Name]
7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, dodecahydro-, (7S,7aR,14S)- [ACD/Index Name]
pachycarpine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 340.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 148.3±6.8 °C
Index of Refraction: 1.570
Molar Refractivity: 71.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.26
Polar Surface Area: 6 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 216.4±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000458  (Modified Grain method)
    MP  (exp database):  30.5 deg C
    BP  (exp database):  325 deg C
    Subcooled liquid VP: 0.000512 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):  1374
       log Kow used: 2.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3040 mg/L (22 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6230.5 mg/L
    Wat Sol (Exper. database match) =  3040.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -6.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2254
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1716  (months      )
   Biowin4 (Primary Survey Model) :   2.9336  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1119
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4760
 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):  0.0683 Pa (0.000512 mm Hg)
  Log Koa (Koawin est  ): 9.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-005 
       Octanol/air (Koa) model:  0.000278 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00158 
       Mackay model           :  0.0035 
       Octanol/air (Koa) model:  0.0218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.4391 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.255E+004
      Log Koc:  4.353 

 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 = 1.400 (BCF = 25.15)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.727E+004  hours   (3220 days)
    Half-Life from Model Lake : 8.431E+005  hours   (3.513E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.0322          2.03         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.207           1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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