(2E)-3-[(1R)-6-Hydroxy-7-methoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl]-1-(4-methoxyphenyl)-2-propen-1-one

Molecular FormulaC₂₁H₂₃NO₄
Average mass353.412 Da
Monoisotopic mass353.162720 Da
ChemSpider ID1392429

- Double-bond stereo
- 1 of 1 defined stereocentres

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Names and Synonyms
Database ID(s)

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

(2E)-3-[(1R)-6-Hydroxy-7-methoxy-1-methyl-3,4-dihydro-2(1H)-isochinolinyl]-1-(4-methoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]

(2E)-3-[(1R)-6-Hydroxy-7-méthoxy-1-méthyl-3,4-dihydro-2(1H)-isoquinoléinyl]-1-(4-méthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]

(2E)-3-[(1R)-6-Hydroxy-7-methoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl]-1-(4-methoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]

2-Propen-1-one, 3-[(1R)-3,4-dihydro-6-hydroxy-7-methoxy-1-methyl-2(1H)-isoquinolinyl]-1-(4-methoxyphenyl)-, (2E)- [ACD/Index Name]

(E)-3-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

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

ZINC02110399 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:	535.6±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	84.3±3.0 kJ/mol
Flash Point:	277.7±30.1 °C
Index of Refraction:	1.629
Molar Refractivity:	102.7±0.3 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	3.64
ACD/LogD (pH 5.5):	3.45
ACD/BCF (pH 5.5):	246.90
ACD/KOC (pH 5.5):	1783.51
ACD/LogD (pH 7.4):	3.46
ACD/BCF (pH 7.4):	251.71
ACD/KOC (pH 7.4):	1818.27
Polar Surface Area:	59 Å²
Polarizability:	40.7±0.5 10^-24cm³
Surface Tension:	52.0±3.0 dyne/cm
Molar Volume:	289.1±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  193.4
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  476.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.001E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -14.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8152
   Biowin2 (Non-Linear Model)     :   0.7852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0062  (months      )
   Biowin4 (Primary Survey Model) :   3.1530  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1655
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3610
 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):  2.04E-006 Pa (1.53E-008 mm Hg)
  Log Koa (Koawin est  ): 17.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47 
       Octanol/air (Koa) model:  4.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.4908 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 217.0867 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.596 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.591 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.39E+004
      Log Koc:  4.378 

 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 = 0.708 (BCF = 5.102)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+013  hours   (4.496E+011 days)
    Half-Life from Model Lake : 1.177E+014  hours   (4.905E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       4.12e-008       1.19         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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(2E)-3-[(1R)-6-Hydroxy-7-methoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl]-1-(4-methoxyphenyl)-2-propen-1-one

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