Found 226 results

Search term: MF = 'C_{16}H_{10}Cl_{3}N_{3}O_{2}'
ChemSpider 2D Image | (2E)-3-(4-Methoxyphenyl)-3-oxo-2-[(2,4,6-trichlorophenyl)hydrazono]propanenitrile | C16H10Cl3N3O2

(2E)-3-(4-Methoxyphenyl)-3-oxo-2-[(2,4,6-trichlorophenyl)hydrazono]propanenitrile

  • Molecular FormulaC16H10Cl3N3O2
  • Average mass382.629 Da
  • Monoisotopic mass380.983856 Da
  • ChemSpider ID4907895

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Methoxyphenyl)-3-oxo-2-[(2,4,6-trichlorophenyl)hydrazono]propanenitrile [ACD/IUPAC Name]
(2E)-3-(4-Méthoxyphényl)-3-oxo-2-[(2,4,6-trichlorophényl)hydrazono]propanenitrile [French] [ACD/IUPAC Name]
(2E)-3-(4-Methoxyphenyl)-3-oxo-2-[(2,4,6-trichlorphenyl)hydrazono]propannitril [German] [ACD/IUPAC Name]
Benzenepropanenitrile, 4-methoxy-β-oxo-α-[2-(2,4,6-trichlorophenyl)hydrazinylidene]-, (αE)- [ACD/Index Name]
(1E)-2-(4-methoxyphenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide
(E)-2-(4-methoxyphenyl)-2-oxo-N'-(2,4,6-trichlorophenyl)acetohydrazonoyl cyanide
342786-92-9 [RN]
YENPGPTTYQHCFV-KGENOOAVSA-N

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

AF-886/30572041 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 504.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.0±32.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 95.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 978.95
    ACD/KOC (pH 5.5): 2603.29
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 97.63
    ACD/KOC (pH 7.4): 259.63
    Polar Surface Area: 74 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 270.2±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-010  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  0.002453
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1046 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -7.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4639
   Biowin2 (Non-Linear Model)     :   0.1159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5708  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0267
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2368
 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):  6.64E-006 Pa (4.98E-008 mm Hg)
  Log Koa (Koawin est  ): 14.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5445 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2112
      Log Koc:  3.325 

 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 = 4.448 (BCF = 2.807e+004)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.283E+006  hours   (5.344E+004 days)
    Half-Life from Model Lake : 1.399E+007  hours   (5.83E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0121          11.9         1000       
   Water     0.673           4.32e+003    1000       
   Soil      49.6            8.64e+003    1000       
   Sediment  49.7            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement