ChemSpider 2D Image | Fengabine | C17H17Cl2NO

Fengabine

  • Molecular FormulaC17H17Cl2NO
  • Average mass322.229 Da
  • Monoisotopic mass321.068726 Da
  • ChemSpider ID4514924
  • Double-bond stereo - Double-bond stereo


More details:






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

(6Z)-6-[(Butylamino)(2-chlorophenyl)methylene]-4-chloro-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
(6Z)-6-[(Butylamino)(2-chlorophényl)méthylène]-4-chloro-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
(6Z)-6-[(Butylamino)(2-chlorphenyl)methylen]-4-chlor-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2,4-Cyclohexadien-1-one, 6-[(butylamino)(2-chlorophenyl)methylene]-4-chloro-, (6Z)- [ACD/Index Name]
(Z)-2-(N-Butyl-o-chlorobenzimidoyl)-4-chlorophenol
2-((Butylimino)(2-chlorophenyl)methyl)-4-chlorophenol
2-(n-Butylimino-(2-chlorophenyl)methyl)-4-chlorophenol
fengabina [Spanish] [INN]
fengabinum [Latin] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 442.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.2±28.7 °C
Index of Refraction: 1.598
Molar Refractivity: 88.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1575.74
ACD/KOC (pH 5.5): 6762.38
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1578.98
ACD/KOC (pH 7.4): 6776.32
Polar Surface Area: 29 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 258.3±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-007  (Modified Grain method)
    Subcooled liquid VP: 3.87E-006 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):  9.218
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4302 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.681E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -8.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5694
   Biowin2 (Non-Linear Model)     :   0.0505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1119
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7171
 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):  0.000516 Pa (3.87E-006 mm Hg)
  Log Koa (Koawin est  ): 12.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00581 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.174 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9740 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.564960 E-17 cm3/molecule-sec
      Half-Life =     0.732 Days (at 7E11 mol/cm3)
      Half-Life =     17.575 Hrs
   Fraction sorbed to airborne particulates (phi): 0.246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.264E+004
      Log Koc:  4.514 

 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 = 2.908 (BCF = 809.2)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.57E+006  hours   (1.904E+005 days)
    Half-Life from Model Lake : 4.985E+007  hours   (2.077E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00187         2.28         1000       
   Water     9.54            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  11              8.1e+003     0          
     Persistence Time: 2.03e+003 hr




                    

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