ChemSpider 2D Image | Spinosine | C19H21NO4

Spinosine

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID154380

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(13aS)-2,3-Dimethoxy-5,8,13,13a-tetrahydro-6H-isochinolino[3,2-a]isochinolin-10,11-diol [German] [ACD/IUPAC Name]
(13aS)-2,3-Diméthoxy-5,8,13,13a-tétrahydro-6H-isoquinoléino[3,2-a]isoquinoléine-10,11-diol [French] [ACD/IUPAC Name]
(13aS)-2,3-Dimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-10,11-diol [ACD/IUPAC Name]
6H-Dibenzo(a,g)quinolizine-10,11-diol, 5,8,13,13a-tetrahydro-2,3-dimethoxy-, (13aS)-
6H-Dibenzo(a,g)quinolizine-10,11-diol, 5,8,13,13a-tetrahydro-2,3-dimethoxy-, (S)-
6H-Dibenzo[a,g]quinolizine-10,11-diol, 5,8,13,13a-tetrahydro-2,3-dimethoxy-, (13aS)- [ACD/Index Name]
Spinosine
175274-51-8 [RN]
S-(-)-Spinosine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 510.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 262.6±30.1 °C
Index of Refraction: 1.680
Molar Refractivity: 90.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 5.44
ACD/KOC (pH 5.5): 53.07
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 72.87
ACD/KOC (pH 7.4): 710.55
Polar Surface Area: 62 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 238.6±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-011  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  1582
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  389.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.320E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -16.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9912
   Biowin2 (Non-Linear Model)     :   0.9735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0677  (months      )
   Biowin4 (Primary Survey Model) :   3.1840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0488
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6000
 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):  7.33E-007 Pa (5.5E-009 mm Hg)
  Log Koa (Koawin est  ): 18.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09 
       Octanol/air (Koa) model:  1.44E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.8775 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.358E+005
      Log Koc:  5.133 

 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 = 1.389 (BCF = 24.47)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.95E+014  hours   (2.063E+013 days)
    Half-Life from Model Lake :   5.4E+015  hours   (2.25E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       2.45e-009       1.45         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.164           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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