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ChemSpider 2D Image | 1-(3-Chlorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline | C19H22ClNO2

1-(3-Chlorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC19H22ClNO2
  • Average mass331.836 Da
  • Monoisotopic mass331.133911 Da
  • ChemSpider ID3253666

More details:

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

1-(3-Chlorophényl)-6,7-diéthoxy-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
1-(3-Chlorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
1-(3-Chlorphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
Isoquinoline, 1-(3-chlorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydro- [ACD/Index Name]
1-(3-Chloro-phenyl)-6,7-diethoxy-1,2,3,4-tetrahydro-isoquinoline

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

A2700/0114876 [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: 448.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.3±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 6.13
ACD/KOC (pH 5.5): 25.87
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 312.75
ACD/KOC (pH 7.4): 1319.25
Polar Surface Area: 30 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 289.4±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  8.61
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.455E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -8.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8795
   Biowin2 (Non-Linear Model)     :   0.9216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0926  (months      )
   Biowin4 (Primary Survey Model) :   3.3326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2581
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0787
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 12.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.0970 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.14E+005
      Log Koc:  5.057 

 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 = 2.883 (BCF = 764.2)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.426E+006  hours   (1.844E+005 days)
    Half-Life from Model Lake : 4.828E+007  hours   (2.012E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0016          1.56         1000       
   Water     7.47            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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