ChemSpider 2D Image | 2-[(2Z)-2-(2-Chloro-6-fluorobenzylidene)hydrazino]-N-(1-naphthyl)-2-oxoacetamide | C19H13ClFN3O2

2-[(2Z)-2-(2-Chloro-6-fluorobenzylidene)hydrazino]-N-(1-naphthyl)-2-oxoacetamide

  • Molecular FormulaC19H13ClFN3O2
  • Average mass369.777 Da
  • Monoisotopic mass369.068024 Da
  • ChemSpider ID4870831

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2Z)-2-(2-Chlor-6-fluorbenzyliden)hydrazino]-N-(1-naphthyl)-2-oxoacetamid [German] [ACD/IUPAC Name]
2-[(2Z)-2-(2-Chloro-6-fluorobenzylidene)hydrazino]-N-(1-naphthyl)-2-oxoacetamide [ACD/IUPAC Name]
2-[(2Z)-2-(2-Chloro-6-fluorobenzylidène)hydrazino]-N-(1-naphtyl)-2-oxoacétamide [French] [ACD/IUPAC Name]
Acetic acid, 2-(1-naphthalenylamino)-2-oxo-, 2-[(1Z)-(2-chloro-6-fluorophenyl)methylene]hydrazide [ACD/Index Name]
1-{N`-[(1Z)-(2-CHLORO-6-FLUOROPHENYL)METHYLIDENE]HYDRAZINECARBONYL}-N-(NAPHTHALEN-1-YL)FORMAMIDE
N'-[(Z)-(2-CHLORO-6-FLUOROPHENYL)METHYLIDENEAMINO]-N-NAPHTHALEN-1-YLOXAMIDE

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

BAS 01361149 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 97.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 654.99
ACD/KOC (pH 5.5): 3609.38
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 643.27
ACD/KOC (pH 7.4): 3544.82
Polar Surface Area: 71 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 273.7±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-013  (Modified Grain method)
    Subcooled liquid VP: 6.68E-011 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):  2.292
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.821E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -11.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2108
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7142  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1654
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0553
 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):  8.91E-009 Pa (6.68E-011 mm Hg)
  Log Koa (Koawin est  ): 15.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  337 
       Octanol/air (Koa) model:  284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.5076 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.961E+004
      Log Koc:  4.901 

 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 = 2.286 (BCF = 193.2)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.037E+009  hours   (2.932E+008 days)
    Half-Life from Model Lake : 7.676E+010  hours   (3.199E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0042          1.23         1000       
   Water     5               4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  1.56            3.89e+004    0          
     Persistence Time: 6.34e+003 hr

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