ChemSpider 2D Image | 6,7-Diethoxy-1-(2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline | C19H22FNO2

6,7-Diethoxy-1-(2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC19H22FNO2
  • Average mass315.382 Da
  • Monoisotopic mass315.163452 Da
  • ChemSpider ID533194

More details:

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

6,7-Diéthoxy-1-(2-fluorophényl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
6,7-Diethoxy-1-(2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
6,7-Diethoxy-1-(2-fluoro-phenyl)-1,2,3,4-tetrahydro-isoquinoline
6,7-Diethoxy-1-(2-fluorphenyl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
Isoquinoline, 6,7-diethoxy-1-(2-fluorophenyl)-1,2,3,4-tetrahydro- [ACD/Index Name]

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

A2703/0114981 [DBID]
A2756/0117010 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 412.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.5±28.7 °C
Index of Refraction: 1.543
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 2.21
ACD/KOC (pH 5.5): 13.80
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 110.90
ACD/KOC (pH 7.4): 691.71
Polar Surface Area: 30 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 281.7±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-007  (Modified Grain method)
    Subcooled liquid VP: 5.73E-006 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):  25.82
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.938E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -7.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2597
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9286  (months      )
   Biowin4 (Primary Survey Model) :   3.5352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3182
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4809
 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):  0.000764 Pa (5.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00393 
       Octanol/air (Koa) model:  0.256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.7819 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.163E+005
      Log Koc:  5.066 

 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 = 2.541 (BCF = 347.7)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.736E+006  hours   (1.14E+005 days)
    Half-Life from Model Lake : 2.985E+007  hours   (1.244E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.00195         1.57         1000       
   Water     8.42            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.19            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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