ChemSpider 2D Image | (1S,3R)-1,3-Bis(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydro-8-isoquinolinol | C13H19NO4

(1S,3R)-1,3-Bis(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydro-8-isoquinolinol

  • Molecular FormulaC13H19NO4
  • Average mass253.294 Da
  • Monoisotopic mass253.131409 Da
  • ChemSpider ID111820

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,3R)-1,3-Bis(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydro-8-isochinolinol [German] [ACD/IUPAC Name]
(1S,3R)-1,3-Bis(hydroxyméthyl)-7-méthoxy-6-méthyl-1,2,3,4-tétrahydro-8-isoquinoléinol [French] [ACD/IUPAC Name]
(1S,3R)-1,3-Bis(hydroxymethyl)-7-methoxy-6-methyl-1,2,3,4-tetrahydro-8-isoquinolinol [ACD/IUPAC Name]
1,3-Isoquinolinedimethanol, 1,2,3,4-tetrahydro-8-hydroxy-7-methoxy-6-methyl-, (1S,3R)- [ACD/Index Name]
(1S,3R)-1,3-BIS(HYDROXYMETHYL)-7-METHOXY-6-METHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-8-OL
1,2,3,4-Tetrahydro-1,3-bis(hydroxymethyl)-8-hydroxy-6-methyl-7-methoxyisoquinoline
1,3-Isoquinolinedimethanol, 1,2,3,4-tetrahydro-8-hydroxy-7-methoxy-6-methyl- [ACD/Index Name]
95727-08-5 [RN]
MY 336-a
MY336-a
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 401.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 196.4±28.7 °C
Index of Refraction: 1.563
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -2.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.38
Polar Surface Area: 82 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 208.1±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-010  (Modified Grain method)
    Subcooled liquid VP: 8.41E-009 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):  2.541e+005
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.650E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -15.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4553
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8323  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7642  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6695
   Biowin6 (MITI Non-Linear Model):   0.5155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9936
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.12E-006 Pa (8.41E-009 mm Hg)
  Log Koa (Koawin est  ): 15.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68 
       Octanol/air (Koa) model:  509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.0636 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.838 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.84
      Log Koc:  1.275 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.874E+013  hours   (3.698E+012 days)
    Half-Life from Model Lake : 9.681E+014  hours   (4.034E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.2e-008        0.795        1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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