ChemSpider 2D Image | Salsoline | C11H15NO2

Salsoline

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID42492

More details:

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

1,2,3,4-Tetrahydro-7-methoxy-1-methyl-6-isoquinolinol
6-Hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
6-Isoquinolinol, 1,2,3,4-tetrahydro-7-methoxy-1-methyl- [ACD/Index Name]
76419-97-1 [RN]
7-Methoxy-1-methyl-1,2,3,4-tetrahydro-6-isochinolinol [German] [ACD/IUPAC Name]
7-Méthoxy-1-méthyl-1,2,3,4-tétrahydro-6-isoquinoléinol [French] [ACD/IUPAC Name]
7-Methoxy-1-methyl-1,2,3,4-tetrahydro-6-isoquinolinol [ACD/IUPAC Name]
7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
Salsoline
SALSOLINE, (-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00056096 [DBID]
BAS 00867600 [DBID]
C09640 [DBID]
CBDivE_000261 [DBID]
CCRIS 4693 [DBID]
DivK1c_006710 [DBID]
KBio1_001654 [DBID]
KBio2_001943 [DBID]
KBio2_004511 [DBID]
KBio2_007079 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 336.7±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: 157.4±27.9 °C
Index of Refraction: 1.543
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.67
Polar Surface Area: 41 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 174.7±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    MP  (exp database):  221.5 deg C
    Subcooled liquid VP: 0.000169 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):  2.477e+004
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72866 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 :   5.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -9.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1118
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4015
   Biowin6 (MITI Non-Linear Model):   0.2946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7134
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 11.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  0.0364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.744 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.2143 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2018
      Log Koc:  3.305 

 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 = 0.463 (BCF = 2.901)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.524E+008  hours   (6.351E+006 days)
    Half-Life from Model Lake : 1.663E+009  hours   (6.928E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       6.59e-005       1.42         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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