ChemSpider 2D Image | 1-(2-Cyclopentylidenehydrazino)-3,3-dimethyl-3,4-dihydroisoquinoline | C16H21N3

1-(2-Cyclopentylidenehydrazino)-3,3-dimethyl-3,4-dihydroisoquinoline

  • Molecular FormulaC16H21N3
  • Average mass255.358 Da
  • Monoisotopic mass255.173553 Da
  • ChemSpider ID687120

More details:

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

(1Z)-1-(Cyclopentylidenehydrazono)-3,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
1-(2-Cyclopentylidènehydrazino)-3,3-diméthyl-3,4-dihydroisoquinoléine [French] [ACD/IUPAC Name]
1-(2-Cyclopentylidenehydrazino)-3,3-dimethyl-3,4-dihydroisoquinoline [ACD/IUPAC Name]
1-(2-Cyclopentylidenhydrazino)-3,3-dimethyl-3,4-dihydroisochinolin [German] [ACD/IUPAC Name]
1(2H)-Isoquinolinone, 3,4-dihydro-3,3-dimethyl-, 2-cyclopentylidenehydrazone, (1Z)-
Cyclopentanone, 2-(3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)hydrazone [ACD/Index Name]
(1Z)-1-(cyclopentylidenehydrazinylidene)-3,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
244608-49-9 [RN]
3,3-dimethyl-3,4-dihydro-1(2H)-isoquinolinone cyclopentylidenehydrazone
N-(cyclopentylideneamino)-3,3-dimethyl-4H-isoquinolin-1-amine

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

BAS 00470512 [DBID]
BIM-0016156.P001 [DBID]
CBMicro_016258 [DBID]
ZINC00282644 [DBID]
ZINC04990286 [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: 389.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.4±28.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 78.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 1.73
    ACD/KOC (pH 5.5): 14.16
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 10.13
    ACD/KOC (pH 7.4): 83.14
    Polar Surface Area: 37 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 222.4±7.0 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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-006  (Modified Grain method)
    Subcooled liquid VP: 6.5E-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):  0.1001
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -5.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4967
   Biowin2 (Non-Linear Model)     :   0.1463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0770
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6409
 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):  0.00867 Pa (6.5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000346 
       Octanol/air (Koa) model:  0.0861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9132 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.387E+005
      Log Koc:  5.142 

 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 = 4.118 (BCF = 1.312e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7369  hours   (307 days)
    Half-Life from Model Lake : 8.052E+004  hours   (3355 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.0523          3.47         1000       
   Water     3.12            900          1000       
   Soil      33.8            1.8e+003     1000       
   Sediment  63              8.1e+003     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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