ChemSpider 2D Image | (R)-Salsolinol | C10H13NO2

(R)-Salsolinol

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID49181

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

(R)-Salsolinol
(±)-salsolinol
(RS)-Salsolinol
1-Methyl-1,2,3,4-tetrahydro-6,7-isochinolindiol [German] [ACD/IUPAC Name]
1-Méthyl-1,2,3,4-tétrahydro-6,7-isoquinoléinediol [French] [ACD/IUPAC Name]
1-Methyl-1,2,3,4-tetrahydro-6,7-isoquinolinediol [ACD/IUPAC Name]
1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
51619CO22Q
525-72-4 [RN]
More...

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

9ILS801M65 [DBID]
AIDS110256 [DBID]
AIDS-110256 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]
NSC123403 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 362.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 175.4±18.5 °C
Index of Refraction: 1.589
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.38
Polar Surface Area: 52 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 149.1±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-006  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  2.013e+005
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2988e+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 :   9.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.952E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -12.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1023
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8655  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3118
   Biowin6 (MITI Non-Linear Model):   0.2105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6957
 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):  0.0036 Pa (2.7E-005 mm Hg)
  Log Koa (Koawin est  ): 13.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000833 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0292 
       Mackay model           :  0.0625 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9278 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0459 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4591
      Log Koc:  3.662 

 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 = 0.228 (BCF = 1.689)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.347E+010  hours   (3.478E+009 days)
    Half-Life from Model Lake : 9.106E+011  hours   (3.794E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.12e-007       1.59         1000       
   Water     32.7            360          1000       
   Soil      67.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 624 hr




                    

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