ChemSpider 2D Image | salsolidine | C12H17NO2

salsolidine

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID144429

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
(1S)-6,7-Diméthoxy-1-méthyl-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
(1S)-6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
(S)-6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
493-48-1 [RN]
Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-methyl-, (1S)- [ACD/Index Name]
Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-methyl-, (S)-
salsolidine
30100-15-3 [RN]
6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydro-isoquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QMS4D62O1I [DBID]
NCGC00016619-01 [DBID]
NCGC00017169-01 [DBID]
TNP00026 [DBID]
UNII:QMS4D62O1I [DBID]
UNII-QMS4D62O1I [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 313.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.5±3.0 kJ/mol
    Flash Point: 127.1±17.3 °C
    Index of Refraction: 1.509
    Molar Refractivity: 59.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): -1.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.82
    Polar Surface Area: 30 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 32.7±3.0 dyne/cm
    Molar Volume: 200.3±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000235  (Modified Grain method)
    Subcooled liquid VP: 0.00113 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):  1.163e+004
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1293.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.511E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -6.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1212
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4912
   Biowin6 (MITI Non-Linear Model):   0.3955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7311
 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):  0.151 Pa (0.00113 mm Hg)
  Log Koa (Koawin est  ): 8.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  0.000128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000719 
       Mackay model           :  0.00159 
       Octanol/air (Koa) model:  0.0101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.3225 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  886.8
      Log Koc:  2.948 

 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 = 0.694 (BCF = 4.941)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.773E+005  hours   (1.155E+004 days)
    Half-Life from Model Lake : 3.025E+006  hours   (1.26E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.0241          1.71         1000       
   Water     28.4            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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