ChemSpider 2D Image | (1R,3R)-5-(5-Hydroxy-4-methoxy-7-methyl-1-naphthyl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydro-6-isoquinolinol | C24H27NO4

(1R,3R)-5-(5-Hydroxy-4-methoxy-7-methyl-1-naphthyl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydro-6-isoquinolinol

  • Molecular FormulaC24H27NO4
  • Average mass393.475 Da
  • Monoisotopic mass393.194000 Da
  • ChemSpider ID347825
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,3R)-5-(5-Hydroxy-4-methoxy-7-methyl-1-naphthyl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydro-6-isochinolinol [German] [ACD/IUPAC Name]
(1R,3R)-5-(5-Hydroxy-4-methoxy-7-methyl-1-naphthyl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydro-6-isoquinolinol [ACD/IUPAC Name]
(1R,3R)-5-(5-Hydroxy-4-méthoxy-7-méthyl-1-naphtyl)-8-méthoxy-1,3-diméthyl-1,2,3,4-tétrahydro-6-isoquinoléinol [French] [ACD/IUPAC Name]
6-Isoquinolinol, 1,2,3,4-tetrahydro-5-(5-hydroxy-4-methoxy-7-methyl-1-naphthalenyl)-8-methoxy-1,3-dimethyl-, (1R,3R)- [ACD/Index Name]
(1R,3R)-5-(5-hydroxy-4-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
korupensamine E

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

NSC692903 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 595.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 313.7±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.96
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 13.38
ACD/KOC (pH 7.4): 73.44
Polar Surface Area: 71 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 332.8±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-014  (Modified Grain method)
    Subcooled liquid VP: 4.16E-012 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):  4.098
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4348 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 :   3.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.085E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -16.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3188
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2009  (months      )
   Biowin4 (Primary Survey Model) :   3.4199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1249
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3144
 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):  5.55E-010 Pa (4.16E-012 mm Hg)
  Log Koa (Koawin est  ): 22.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E+003 
       Octanol/air (Koa) model:  3.1E+009 
   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 = 506.7922 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.196 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    :  2.837E+006
      Log Koc:  6.453 

 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 = 3.359 (BCF = 2285)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.217E+015  hours   (1.34E+014 days)
    Half-Life from Model Lake :  3.51E+016  hours   (1.462E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       4.48e-007       0.507        1000       
   Water     5.03            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  27.3            1.3e+004     0          
     Persistence Time: 3.88e+003 hr




                    

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