ChemSpider 2D Image | Evoeuropine | C19H23NO3

Evoeuropine

  • Molecular FormulaC19H23NO3
  • Average mass313.391 Da
  • Monoisotopic mass313.167786 Da
  • ChemSpider ID88809

More details:

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

(-)-Armepavine
(±)-armepavine
(R)-(-)-Armepavine
4-(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-phenol
4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isochinolinyl)methyl]phenol [German] [ACD/IUPAC Name]
4-[(6,7-Diméthoxy-2-méthyl-1,2,3,4-tétrahydro-1-isoquinoléinyl)méthyl]phénol [French] [ACD/IUPAC Name]
4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl)methyl]phenol [ACD/IUPAC Name]
4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol
524-20-9 [RN]
6,7-Dimethoxy-1-p-hydroxybenzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8A0GW472W3 [DBID]
UNII:8A0GW472W3 [DBID]
28W0AOI5PG [DBID]
AIDS226944 [DBID]
AIDS-226944 [DBID]
BAS 02913226 [DBID]
C09342 [DBID]
MLS000110731 [DBID]
NSC 110381 [DBID]
NSC110381 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 460.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 232.3±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.21
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 31.18
ACD/KOC (pH 7.4): 264.72
Polar Surface Area: 42 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 272.1±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-009  (Modified Grain method)
    Subcooled liquid VP: 3.29E-007 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):  666.8
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.682 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 :   5.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.133E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -11.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8821
   Biowin2 (Non-Linear Model)     :   0.9476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0422  (months      )
   Biowin4 (Primary Survey Model) :   3.1644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0988
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9438
 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):  4.39E-005 Pa (3.29E-007 mm Hg)
  Log Koa (Koawin est  ): 14.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.712 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4617 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.518E+004
      Log Koc:  4.876 

 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 = 1.802 (BCF = 63.34)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.851E+010  hours   (7.712E+008 days)
    Half-Life from Model Lake : 2.019E+011  hours   (8.413E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       1.18e-006       1.28         1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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