ChemSpider 2D Image | (1S)-6-Chloro-1-(2,5-dimethoxy-4-propylbenzyl)-2-methyl-1,2,3,4-tetrahydro-7-isoquinolinol | C22H28ClNO3

(1S)-6-Chloro-1-(2,5-dimethoxy-4-propylbenzyl)-2-methyl-1,2,3,4-tetrahydro-7-isoquinolinol

  • Molecular FormulaC22H28ClNO3
  • Average mass389.916 Da
  • Monoisotopic mass389.175781 Da
  • ChemSpider ID116794

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-6-Chlor-1-(2,5-dimethoxy-4-propylbenzyl)-2-methyl-1,2,3,4-tetrahydro-7-isochinolinol [German] [ACD/IUPAC Name]
(1S)-6-Chloro-1-(2,5-diméthoxy-4-propylbenzyl)-2-méthyl-1,2,3,4-tétrahydro-7-isoquinoléinol [French] [ACD/IUPAC Name]
(1S)-6-Chloro-1-(2,5-dimethoxy-4-propylbenzyl)-2-methyl-1,2,3,4-tetrahydro-7-isoquinolinol [ACD/IUPAC Name]
7-Isoquinolinol, 6-chloro-1-((2,5-dimethoxy-4-propylphenyl)methyl)-1,2,3,4-tetrahydro-2-methyl-, (S)-
7-Isoquinolinol, 6-chloro-1-[(2,5-dimethoxy-4-propylphenyl)methyl]-1,2,3,4-tetrahydro-2-methyl-, (1S)- [ACD/Index Name]
139485-39-5 [RN]
6-Chloro-1-(2,5-dimethoxy-4-propylbenzyl)-7-hydroxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
BW 736C
BW 737C
BW 737C89
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 501.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 257.2±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 84.36
ACD/KOC (pH 5.5): 243.09
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 2870.08
ACD/KOC (pH 7.4): 8270.27
Polar Surface Area: 42 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 333.3±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  1.158
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41786 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 :   8.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.779E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -11.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7179
   Biowin2 (Non-Linear Model)     :   0.5914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5917  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8202  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1450
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3306
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 17.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  6.49E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.1396 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.324E+005
      Log Koc:  5.865 

 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 = 3.874 (BCF = 7474)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+010  hours   (5.969E+008 days)
    Half-Life from Model Lake : 1.563E+011  hours   (6.512E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       8.73e-006       1.34         1000       
   Water     1.27            4.32e+003    1000       
   Soil      61.6            8.64e+003    1000       
   Sediment  37.1            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

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