ChemSpider 2D Image | (S)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol | C10H13NO

(S)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID679016

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-1,2,3,4-Tetrahydro-3-isochinolinylmethanol [German] [ACD/IUPAC Name]
(3S)-1,2,3,4-Tétrahydro-3-isoquinoléinylméthanol [French] [ACD/IUPAC Name]
(3S)-1,2,3,4-Tetrahydro-3-isoquinolinylmethanol [ACD/IUPAC Name]
(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylmethanol
(S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol
(S)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol
(S)-1,2,3,4-TETRAHYDROISOQUINOLINE-3-METHANOL
1881-17-0 [RN]
18881-17-9 [RN]
3-Isoquinolinemethanol, 1,2,3,4-tetrahydro-, (3S)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01631316 [DBID]
494186_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge1_008972 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 147.0±14.4 °C
Index of Refraction: 1.549
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.54
Polar Surface Area: 32 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 150.9±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-005  (Modified Grain method)
    Subcooled liquid VP: 9.48E-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):  1.7e+005
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6897e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.133E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -8.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0371
   Biowin2 (Non-Linear Model)     :   0.9706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9480  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4043
   Biowin6 (MITI Non-Linear Model):   0.2819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7007
 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):  0.0126 Pa (9.48E-005 mm Hg)
  Log Koa (Koawin est  ): 9.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  0.000948 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0085 
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.0705 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1945 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.17
      Log Koc:  1.992 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.36E+007  hours   (9.832E+005 days)
    Half-Life from Model Lake : 2.574E+008  hours   (1.073E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000731        2.33         1000       
   Water     36.6            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr

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