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ChemSpider 2D Image | tretoquinol | C19H23NO5

tretoquinol

  • Molecular FormulaC19H23NO5
  • Average mass345.390 Da
  • Monoisotopic mass345.157623 Da
  • ChemSpider ID5379

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Featured data source



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

(±)-tretoquinol
1-(3,4,5-Trimethoxybenzyl)-1,2,3,4-tetrahydro-6,7-isochinolindiol [German] [ACD/IUPAC Name]
1-(3,4,5-Triméthoxybenzyl)-1,2,3,4-tétrahydro-6,7-isoquinoléinediol [French] [ACD/IUPAC Name]
1-(3,4,5-Trimethoxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol [ACD/IUPAC Name]
1-(3,4,5-Trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
1-(3',4',5'-Trimethoxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
1,2,3,4-Tetrahydro-1-(3,4,5-trimethoxybenzyl)-6,7-isoquinolinediol
18559-63-2 [RN]
21650-42-0 [RN]
242-423-5 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ 110 [DBID]
AQL 208 [DBID]
NSC288748 [DBID]
R3W0Z48O6V [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 276.3±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.64
Polar Surface Area: 80 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 279.5±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  2178
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  612.01 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 :   1.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.504E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -17.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4736
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2490  (months      )
   Biowin4 (Primary Survey Model) :   3.5664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3647
   Biowin6 (MITI Non-Linear Model):   0.1196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7579
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 19.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  1.01E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.9421 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.590 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.197E+005
      Log Koc:  5.505 

 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 = 1.166 (BCF = 14.66)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.931E+015  hours   (2.888E+014 days)
    Half-Life from Model Lake : 7.561E+016  hours   (3.15E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       1.07e-009       0.853        1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr




                    

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