ChemSpider 2D Image | N-Acetylnorlaudanosine | C22H27NO5

N-Acetylnorlaudanosine

  • Molecular FormulaC22H27NO5
  • Average mass385.453 Da
  • Monoisotopic mass385.188934 Da
  • ChemSpider ID90425

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

1-[1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolinyl]ethanon [German] [ACD/IUPAC Name]
1-[1-(3,4-Diméthoxybenzyl)-6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl]éthanone [French] [ACD/IUPAC Name]
1-[1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl]ethanone [ACD/IUPAC Name]
1-[1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl]ethanone
250-686-2 [EINECS]
2-Acetyl-1-((3,4-dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline
31537-71-0 [RN]
Ethanone, 1-[1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl]- [ACD/Index Name]
N-Acetylnorlaudanosine
1-(1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC331263 [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: 548.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.5±30.1 °C
    Index of Refraction: 1.556
    Molar Refractivity: 107.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.68
    ACD/KOC (pH 5.5): 958.12
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.68
    ACD/KOC (pH 7.4): 958.13
    Polar Surface Area: 57 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 332.9±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-010  (Modified Grain method)
    Subcooled liquid VP: 4.23E-008 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):  8.941
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35993 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.666E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -12.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4112
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9110  (months      )
   Biowin4 (Primary Survey Model) :   3.6685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4147
   Biowin6 (MITI Non-Linear Model):   0.1857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2252
 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):  5.64E-006 Pa (4.23E-008 mm Hg)
  Log Koa (Koawin est  ): 16.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.532 
       Octanol/air (Koa) model:  2.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.0538 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.909E+005
      Log Koc:  5.464 

 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 = 1.666 (BCF = 46.38)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.135E+011  hours   (1.723E+010 days)
    Half-Life from Model Lake : 4.511E+012  hours   (1.879E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       4.19e-007       1.87         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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