ChemSpider 2D Image | 4-[3-(Hydroxymethyl)-6,8-dimethoxy-1-methyl-5-isoquinolinyl]-8-methoxy-3-methyl-1-naphthol | C25H25NO5

4-[3-(Hydroxymethyl)-6,8-dimethoxy-1-methyl-5-isoquinolinyl]-8-methoxy-3-methyl-1-naphthol

  • Molecular FormulaC25H25NO5
  • Average mass419.470 Da
  • Monoisotopic mass419.173279 Da
  • ChemSpider ID9639099

More details:

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

3-Isoquinolinemethanol, 5-(4-hydroxy-5-methoxy-2-methyl-1-naphthalenyl)-6,8-dimethoxy-1-methyl- [ACD/Index Name]
4-[3-(Hydroxymethyl)-6,8-dimethoxy-1-methyl-5-isochinolinyl]-8-methoxy-3-methyl-1-naphthol [German] [ACD/IUPAC Name]
4-[3-(Hydroxyméthyl)-6,8-diméthoxy-1-méthyl-5-isoquinoléinyl]-8-méthoxy-3-méthyl-1-naphtol [French] [ACD/IUPAC Name]
4-[3-(Hydroxymethyl)-6,8-dimethoxy-1-methyl-5-isoquinolinyl]-8-methoxy-3-methyl-1-naphthol [ACD/IUPAC Name]
4-[3-(hydroxymethyl)-6,8-dimethoxy-1-methylisoquinolin-5-yl]-8-methoxy-3-methylnaphthalen-1-ol
Ancistrobenomine A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL451724/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 303.3±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 122.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 213.01
ACD/KOC (pH 5.5): 1237.08
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 481.84
ACD/KOC (pH 7.4): 2798.35
Polar Surface Area: 81 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 333.0±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-016  (Modified Grain method)
    Subcooled liquid VP: 4.58E-014 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):  0.03515
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021088 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-021  atm-m3/mole
   Group Method:   2.50E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -18.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3275
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1645  (months      )
   Biowin4 (Primary Survey Model) :   3.5060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3530
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0214
 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):  6.11E-012 Pa (4.58E-014 mm Hg)
  Log Koa (Koawin est  ): 23.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E+005 
       Octanol/air (Koa) model:  1.15E+011 
   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 = 206.3098 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   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    :  5.795E+005
      Log Koc:  5.763 

 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 = 2.517 (BCF = 328.9)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.797E+014  hours   (1.999E+013 days)
    Half-Life from Model Lake : 5.233E+015  hours   (2.18E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.000342        1.24         1000       
   Water     6.11            1.44e+003    1000       
   Soil      74.4            2.88e+003    1000       
   Sediment  19.5            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

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