ChemSpider 2D Image | 2-[(2,4-Dichlorophenoxy)methyl]-5-(3,4-dihydro-2(1H)-isoquinolinyl)-1,3-oxazole-4-carbonitrile | C20H15Cl2N3O2

2-[(2,4-Dichlorophenoxy)methyl]-5-(3,4-dihydro-2(1H)-isoquinolinyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC20H15Cl2N3O2
  • Average mass400.258 Da
  • Monoisotopic mass399.054138 Da
  • ChemSpider ID1505928

More details:

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

2-[(2,4-Dichlorophénoxy)méthyl]-5-(3,4-dihydro-2(1H)-isoquinoléinyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-[(2,4-Dichlorophenoxy)methyl]-5-(3,4-dihydro-2(1H)-isoquinolinyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[(2,4-Dichlorphenoxy)methyl]-5-(3,4-dihydro-2(1H)-isochinolinyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[(2,4-dichlorophenoxy)methyl]-5-(3,4-dihydro-2(1H)-isoquinolinyl)- [ACD/Index Name]
2-[(2,4-dichlorophenoxy)methyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-oxazole-4-carbonitrile
2-[(2,4-dichlorophenoxy)methyl]-5-(3,4-dihydroisoquinolin-2(1H)-yl)-1,3-oxazole-4-carbonitrile
847159-69-7 [RN]

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

ZINC02367155 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 595.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.1±30.1 °C
    Index of Refraction: 1.671
    Molar Refractivity: 102.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1671.63
    ACD/KOC (pH 5.5): 7058.64
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1671.63
    ACD/KOC (pH 7.4): 7058.65
    Polar Surface Area: 62 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 71.2±5.0 dyne/cm
    Molar Volume: 274.7±5.0 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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-010  (Modified Grain method)
    Subcooled liquid VP: 2.35E-008 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):  0.1173
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4805
   Biowin2 (Non-Linear Model)     :   0.1885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4313  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5950  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3741
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7898
 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):  3.13E-006 Pa (2.35E-008 mm Hg)
  Log Koa (Koawin est  ): 16.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  3.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0524 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.648E+005
      Log Koc:  5.217 

 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 = 3.042 (BCF = 1101)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+010  hours   (4.397E+008 days)
    Half-Life from Model Lake : 1.151E+011  hours   (4.797E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       8.98e-006       5.96         1000       
   Water     3.13            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  11.1            3.89e+004    0          
     Persistence Time: 9.15e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement