ChemSpider 2D Image | 1-[(2E)-2-(3-Fluorobenzylidene)hydrazino]-3,3-dimethyl-3,4-dihydroisoquinoline | C18H18FN3

1-[(2E)-2-(3-Fluorobenzylidene)hydrazino]-3,3-dimethyl-3,4-dihydroisoquinoline

  • Molecular FormulaC18H18FN3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5273338

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-1-[(2E)-(3-Fluorobenzylidene)hydrazono]-3,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
1-[(2E)-2-(3-Fluorbenzyliden)hydrazino]-3,3-dimethyl-3,4-dihydroisochinolin [German] [ACD/IUPAC Name]
1-[(2E)-2-(3-Fluorobenzylidène)hydrazino]-3,3-diméthyl-3,4-dihydroisoquinoléine [French] [ACD/IUPAC Name]
1-[(2E)-2-(3-Fluorobenzylidene)hydrazino]-3,3-dimethyl-3,4-dihydroisoquinoline [ACD/IUPAC Name]
Benzaldehyde, 3-fluoro-, 2-(3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)hydrazone [ACD/Index Name]
Benzaldehyde, 3-fluoro-, 2-[(1Z)-3,4-dihydro-3,3-dimethyl-1(2H)-isoquinolinylidene]hydrazone
N-(3,3-Dimethyl-3,4-dihydro-2H-isoquinolin-1-ylidene)-N'-(3-fluoro-benzylidene)-hydrazine
(1Z)-1-[(2E)-(3-fluorobenzylidene)hydrazinylidene]-3,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
N-[(3-FLUOROPHENYL)METHYLIDENEAMINO]-3,3-DIMETHYL-2,4-DIHYDROISOQUINOLIN-1-IMINE

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

BAS 01365865 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.1969
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0484 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -6.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3323
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8525  (months      )
   Biowin4 (Primary Survey Model) :   3.2131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0805
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5094
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 12.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0304 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.259E+006
      Log Koc:  6.100 

 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 = 3.648 (BCF = 4442)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.155E+005  hours   (4814 days)
    Half-Life from Model Lake :  1.26E+006  hours   (5.252E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0174          3.29         1000       
   Water     3.86            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  43.7            1.3e+004     0          
     Persistence Time: 3.94e+003 hr

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