ChemSpider 2D Image | (+)-thiobinupharidine | C30H42N2O2S

(+)-thiobinupharidine

  • Molecular FormulaC30H42N2O2S
  • Average mass494.732 Da
  • Monoisotopic mass494.296692 Da
  • ChemSpider ID390975

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(+)-thiobinupharidine
(3S,4'S,6S,6''S,9R,9''R,9aS,9a''S)-6,6''-Di(3-furyl)-9,9''-dimethyldodecahydro-2H,2''H-dispiro[quinolizine-3,2'-thiophene-4',3''-quinolizine] [German] [ACD/IUPAC Name]
(3S,4'S,6S,6''S,9R,9''R,9aS,9a''S)-6,6''-Di(3-furyl)-9,9''-dimethyldodecahydro-2H,2''H-dispiro[quinolizine-3,2'-thiophene-4',3''-quinolizine] [ACD/IUPAC Name]
(3S,4'S,6S,6''S,9R,9''R,9aS,9a''S)-6,6''-Di(3-furyl)-9,9''-diméthyldodécahydro-2H,2''H-dispiro[quinolizine-3,2'-thiophene-4',3''-quinolizine] [French] [ACD/IUPAC Name]
(3S,4'S,6S,6''S,9R,9''R,9aS,9a''S)-6,6''-di(furan-3-yl)-9,9''-dimethyldodecahydro-2H,2''H-dispiro[quinolizine-3,2'-thiophene-4',3''-quinolizine]
30343-72-7 [RN]
Dispiro[2H-quinolizine-3(4H),2'(3'H)-thiophene-4'(5'H),3''(4''H)-[2H]quinolizine], 6,6''-di-3-furanyldodecahydro-9,9''-dimethyl-, (3S,4'S,6S,6''S,9R,9''R,9aS,9a''S)- [ACD/Index Name]
thiobinupharidine
6,6''-di(3-furyl)-9,9''-dimethyl-(3'S,4'S,6S,6''S,9R,9''R,9aS,9a''S)-dispiro[perhydroquinolizine-3,2'-thiophene-4',3''-perhydroquinolizine]
DISPIRO[2H-QUINOLIZINE-3(4H),2'(3'H)-THIOPHENE-4'(5'H),3''(4''H)-[2H]QUINOLIZINE],6,6''-DI-3-FURANYLDODECAHYDRO-9,9''-DIMETHYL-,(2'S,3''S,6S,6''S,9R,9''R,9AS,9''AS)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09990 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.4±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 143.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 5.29
ACD/KOC (pH 5.5): 7.84
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 12.36
ACD/KOC (pH 7.4): 18.32
Polar Surface Area: 58 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 409.4±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-011  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  0.003529
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.767E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2664
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1720  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2511  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4770
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9300
 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):  3.35E-007 Pa (2.51E-009 mm Hg)
  Log Koa (Koawin est  ): 17.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96 
       Octanol/air (Koa) model:  8.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.3609 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.981 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.775E+008
      Log Koc:  8.943 

 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 = 4.215 (BCF = 1.64e+004)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.713E+008  hours   (2.797E+007 days)
    Half-Life from Model Lake : 7.323E+009  hours   (3.051E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.000741        0.733        1000       
   Water     0.652           4.32e+003    1000       
   Soil      49.9            8.64e+003    1000       
   Sediment  49.4            3.89e+004    0          
     Persistence Time: 1.36e+004 hr

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