ChemSpider 2D Image | Lophocerine | C15H23NO2

Lophocerine

  • Molecular FormulaC15H23NO2
  • Average mass249.349 Da
  • Monoisotopic mass249.172882 Da
  • ChemSpider ID390772

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

1,2,3,4-Tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)-7-isoquinolinol
19485-63-3 [RN]
1-Isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydro-7-isochinolinol [German] [ACD/IUPAC Name]
1-Isobutyl-6-méthoxy-2-méthyl-1,2,3,4-tétrahydro-7-isoquinoléinol [French] [ACD/IUPAC Name]
1-Isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydro-7-isoquinolinol [ACD/IUPAC Name]
7-Isoquinolinol, 1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)- [ACD/Index Name]
Lophocerine
1,2,3,4-Tetrahydro-6-methoxy-2-methyl-1-(2-methylpropyl)isoquinolin-7-ol
1-isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
1-isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09571 [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: 358.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 170.5±27.9 °C
Index of Refraction: 1.525
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.53
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 13.33
ACD/KOC (pH 7.4): 119.93
Polar Surface Area: 33 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 240.7±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-006  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  525.2
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1241 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 :   2.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.424E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -8.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7260
   Biowin2 (Non-Linear Model)     :   0.7269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1160
   Biowin6 (MITI Non-Linear Model):   0.0642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8378
 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):  0.00547 Pa (4.1E-005 mm Hg)
  Log Koa (Koawin est  ): 12.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000549 
       Octanol/air (Koa) model:  0.289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0194 
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.7186 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.381E+004
      Log Koc:  4.140 

 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 = 1.703 (BCF = 50.47)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.374E+007  hours   (1.406E+006 days)
    Half-Life from Model Lake : 3.681E+008  hours   (1.534E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.000212        1.35         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.372           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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