ChemSpider 2D Image | Sophoramine | C15H20N2O

Sophoramine

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID147823
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(-)-Sophoramine
11,12,13,14-Tetradehydromatridin-15-on [German] [ACD/IUPAC Name]
11,12,13,14-Tetradehydromatridin-15-one [ACD/IUPAC Name]
11,12,13,14-Tétradéhydromatridin-15-one [French] [ACD/IUPAC Name]
1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, 2,3,6,7,7a,8,13b,13c-octahydro-, (7aS,13bS,13cS)- [ACD/Index Name]
6882-66-2 [RN]
Matridin-15-one, 11,12,13,14-tetradehydro-
Sophoramine
[6882-66-2] [RN]
MFCD01632128

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

C10782 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 455.6±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 216.3±18.0 °C
    Index of Refraction: 1.628
    Molar Refractivity: 70.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): -1.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.91
    Polar Surface Area: 24 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 52.4±5.0 dyne/cm
    Molar Volume: 199.3±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) =  1.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  380.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  144.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
        Subcooled liquid VP: 2.51E-005 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):  1580
           log Kow used: 1.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9192.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.09E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.154E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.41  (KowWin est)
      Log Kaw used:  -9.430  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.840
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6361
       Biowin2 (Non-Linear Model)     :   0.5019
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3502  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4126  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2210
       Biowin6 (MITI Non-Linear Model):   0.0419
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7490
     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):  0.00335 Pa (2.51E-005 mm Hg)
      Log Koa (Koawin est  ): 10.840
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000896 
           Octanol/air (Koa) model:  0.017 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0314 
           Mackay model           :  0.0669 
           Octanol/air (Koa) model:  0.576 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 117.4713 E-12 cm3/molecule-sec
          Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.093 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
          Half-Life =     0.218 Days (at 7E11 mol/cm3)
          Half-Life =      5.224 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7824
          Log Koc:  3.893 
    
     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 = 0.388 (BCF = 2.443)
           log Kow used: 1.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.007E+008  hours   (4.195E+006 days)
        Half-Life from Model Lake : 1.098E+009  hours   (4.576E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.95  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.86  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       0.000111        1.54         1000       
       Water     34.6            900          1000       
       Soil      65.3            1.8e+003     1000       
       Sediment  0.0835          8.1e+003     0          
         Persistence Time: 1.16e+003 hr
    
    
    
    
                        

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