ChemSpider 2D Image | cherylline | C17H19NO3

cherylline

  • Molecular FormulaC17H19NO3
  • Average mass285.338 Da
  • Monoisotopic mass285.136505 Da
  • ChemSpider ID537119

More details:

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

4-(4-Hydroxyphenyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydro-7-isochinolinol [German] [ACD/IUPAC Name]
4-(4-Hydroxyphényl)-6-méthoxy-2-méthyl-1,2,3,4-tétrahydro-7-isoquinoléinol [French] [ACD/IUPAC Name]
4-(4-Hydroxyphenyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydro-7-isoquinolinol [ACD/IUPAC Name]
7-Isoquinolinol, 1,2,3,4-tetrahydro-4-(4-hydroxyphenyl)-6-methoxy-2-methyl- [ACD/Index Name]
cherylline
23367-61-5 [RN]
26996-80-5 [RN]
4-(4-hydroxyphenyl)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
Cheryline

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

C12167 [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: 462.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 233.2±28.7 °C
Index of Refraction: 1.620
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.92
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 7.49
ACD/KOC (pH 7.4): 96.91
Polar Surface Area: 53 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 232.4±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 7.54E-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):  8199
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2529 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 :   7.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.747E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -14.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8246
   Biowin2 (Non-Linear Model)     :   0.7984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2360  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1065
   Biowin6 (MITI Non-Linear Model):   0.0424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8397
 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):  1.01E-005 Pa (7.54E-008 mm Hg)
  Log Koa (Koawin est  ): 16.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  1.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.4385 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.274E+004
      Log Koc:  4.967 

 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 = 0.967 (BCF = 9.258)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+013  hours   (5.554E+011 days)
    Half-Life from Model Lake : 1.454E+014  hours   (6.059E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       1.03e-008       1.19         1000       
   Water     20.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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