ChemSpider 2D Image | (S)-N-Methylsalsolinol | C11H15NO2

(S)-N-Methylsalsolinol

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID110618

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-N-Methylsalsolinol
(1S)-1,2-Dimethyl-1,2,3,4-tetrahydro-6,7-isochinolindiol [German] [ACD/IUPAC Name]
(1S)-1,2-Diméthyl-1,2,3,4-tétrahydro-6,7-isoquinoléinediol [French] [ACD/IUPAC Name]
(1S)-1,2-Dimethyl-1,2,3,4-tetrahydro-6,7-isoquinolinediol [ACD/IUPAC Name]
53622-85-8 [RN]
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1,2-dimethyl-, (1S)- [ACD/Index Name]
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1,2-dimethyl-, (S)-
N-Methylsalsolinol
1,2-Ddtiq
1,2-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.2±0.1 g/cm3
Boiling Point: 336.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 177.5±26.5 °C
Index of Refraction: 1.587
Molar Refractivity: 55.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.89
ACD/KOC (pH 7.4): 33.16
Polar Surface Area: 44 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 164.2±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-006  (Modified Grain method)
    Subcooled liquid VP: 3.82E-005 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):  1.133e+005
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.878e+005 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 :   2.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.516E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -12.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7366
   Biowin2 (Non-Linear Model)     :   0.6073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1524
   Biowin6 (MITI Non-Linear Model):   0.0943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6360
 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):  0.00509 Pa (3.82E-005 mm Hg)
  Log Koa (Koawin est  ): 13.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000589 
       Octanol/air (Koa) model:  7.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0208 
       Mackay model           :  0.045 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.1926 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5703
      Log Koc:  3.756 

 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 = 0.390 (BCF = 2.456)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.951E+010  hours   (1.646E+009 days)
    Half-Life from Model Lake :  4.31E+011  hours   (1.796E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.48e-007       1.54         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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