ChemSpider 2D Image | 1-[(5-Hydroxy-4-methoxy-2-cyclohexen-1-yl)methyl]-6-methoxy-7-isoquinolinol | C18H21NO4

1-[(5-Hydroxy-4-methoxy-2-cyclohexen-1-yl)methyl]-6-methoxy-7-isoquinolinol

  • Molecular FormulaC18H21NO4
  • Average mass315.364 Da
  • Monoisotopic mass315.147064 Da
  • ChemSpider ID114168

More details:






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

1-[(5-Hydroxy-4-methoxy-2-cyclohexen-1-yl)methyl]-6-methoxy-7-isochinolinol [German] [ACD/IUPAC Name]
1-[(5-Hydroxy-4-méthoxy-2-cyclohexén-1-yl)méthyl]-6-méthoxy-7-isoquinoléinol [French] [ACD/IUPAC Name]
1-[(5-Hydroxy-4-methoxy-2-cyclohexen-1-yl)methyl]-6-methoxy-7-isoquinolinol [ACD/IUPAC Name]
7-Isoquinolinol, 1-[(5-hydroxy-4-methoxy-2-cyclohexen-1-yl)methyl]-6-methoxy- [ACD/Index Name]
1-[(5-hydroxy-4-methoxycyclohex-2-en-1-yl)methyl]-6-methoxyisoquinolin-7-ol
13168-51-9 [RN]
132739-31-2 [RN]
N-Norreticuline
norreticuline

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

Density: 1.3±0.1 g/cm3
Boiling Point: 515.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 265.6±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 88.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.24
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 15.77
ACD/KOC (pH 7.4): 224.82
Polar Surface Area: 72 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 246.8±5.0 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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.03E-009 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):  131.1
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.55 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -15.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.4882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2434
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1590
 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):  2.71E-007 Pa (2.03E-009 mm Hg)
  Log Koa (Koawin est  ): 17.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  2.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.3573 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1283
      Log Koc:  3.108 

 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 = 0.996 (BCF = 9.915)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.446E+014  hours   (1.019E+013 days)
    Half-Life from Model Lake : 2.669E+015  hours   (1.112E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       2.18e-008       0.594        1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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