ChemSpider 2D Image | 4-[(1S,3S)-6,8-Dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydro-5-isoquinolinyl]-8-methoxy-6-methyl-1-naphthol | C25H29NO4

4-[(1S,3S)-6,8-Dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydro-5-isoquinolinyl]-8-methoxy-6-methyl-1-naphthol

  • Molecular FormulaC25H29NO4
  • Average mass407.502 Da
  • Monoisotopic mass407.209656 Da
  • ChemSpider ID8539492

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Naphthalenol, 8-methoxy-6-methyl-4-[(1S,3S)-1,2,3,4-tetrahydro-6,8-dimethoxy-1,3-dimethyl-5-isoquinolinyl]- [ACD/Index Name]
4-[(1S,3S)-6,8-Dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydro-5-isochinolinyl]-8-methoxy-6-methyl-1-naphthol [German] [ACD/IUPAC Name]
4-[(1S,3S)-6,8-Diméthoxy-1,3-diméthyl-1,2,3,4-tétrahydro-5-isoquinoléinyl]-8-méthoxy-6-méthyl-1-naphtol [French] [ACD/IUPAC Name]
4-[(1S,3S)-6,8-Dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydro-5-isoquinolinyl]-8-methoxy-6-methyl-1-naphthol [ACD/IUPAC Name]
4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol
ancistroealaine B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486787/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 559.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 291.9±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 7.52
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 42.50
ACD/KOC (pH 7.4): 186.94
Polar Surface Area: 60 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 358.4±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-013  (Modified Grain method)
    Subcooled liquid VP: 7.25E-011 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):  1.113
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20533 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 :   2.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -14.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3282
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0554  (months      )
   Biowin4 (Primary Survey Model) :   3.4371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2146
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3321
 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):  9.67E-009 Pa (7.25E-011 mm Hg)
  Log Koa (Koawin est  ): 19.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  310 
       Octanol/air (Koa) model:  1.98E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 507.4818 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.175 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.483E+006
      Log Koc:  6.739 

 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 = 3.791 (BCF = 6181)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.765E+012  hours   (2.402E+011 days)
    Half-Life from Model Lake :  6.29E+013  hours   (2.621E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       1.12e-005       0.506        1000       
   Water     2.86            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  43.8            1.3e+004     0          
     Persistence Time: 4.92e+003 hr

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