ChemSpider 2D Image | (-)-Tetrahydropapaverine | C20H25NO4

(-)-Tetrahydropapaverine

  • Molecular FormulaC20H25NO4
  • Average mass343.417 Da
  • Monoisotopic mass343.178345 Da
  • ChemSpider ID554785
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-Tetrahydropapaverine
(1~{s})-1-[(3,4-Dimethoxyphenyl)methyl]-6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline
(1S)-1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
(1S)-1-(3,4-Diméthoxybenzyl)-6,7-diméthoxy-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
(1S)-1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
4747-98-2 [RN]
Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, (1S)- [ACD/Index Name]
(±)-Tetrahydropapaverine
(1S) -1,2,3,4-tetrahydro-6,7-dimethoxy-1-[(3,4-dimethoxyphenyl)methyl] Isoquinoline
(1s)-1-((3,4-dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxyisoQUINOLINE
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 475.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 202.7±18.2 °C
    Index of Refraction: 1.550
    Molar Refractivity: 97.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.68
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 6.84
    ACD/KOC (pH 7.4): 59.70
    Polar Surface Area: 49 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 306.6±3.0 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) =  3.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  445.03  (Adapted Stein & Brown method)
        Melting Pt (deg C):  186.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
        Subcooled liquid VP: 6.53E-007 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):  137.6
           log Kow used: 3.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.7432 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.58E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.335E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.16  (KowWin est)
      Log Kaw used:  -10.455  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.615
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3749
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0825  (months      )
       Biowin4 (Primary Survey Model) :   3.5670  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4460
       Biowin6 (MITI Non-Linear Model):   0.1893
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5995
     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):  8.71E-005 Pa (6.53E-007 mm Hg)
      Log Koa (Koawin est  ): 13.615
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0345 
           Octanol/air (Koa) model:  10.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.554 
           Mackay model           :  0.734 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 203.3339 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.631 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.736E+005
          Log Koc:  5.572 
    
     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 = 1.735 (BCF = 54.38)
           log Kow used: 3.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.265E+009  hours   (5.269E+007 days)
        Half-Life from Model Lake :  1.38E+010  hours   (5.748E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.30  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.17  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       1.16e-005       1.26         1000       
       Water     10.1            1.44e+003    1000       
       Soil      89.6            2.88e+003    1000       
       Sediment  0.37            1.3e+004     0          
         Persistence Time: 2.74e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement