ChemSpider 2D Image | (2E)-2-[4-(Difluoromethoxy)benzylidene]-N-phenylhydrazinecarbothioamide | C15H13F2N3OS

(2E)-2-[4-(Difluoromethoxy)benzylidene]-N-phenylhydrazinecarbothioamide

  • Molecular FormulaC15H13F2N3OS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5283152

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[4-(Difluormethoxy)benzyliden]-N-phenylhydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-[4-(Difluoromethoxy)benzylidene]-N-phenylhydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-[4-(Difluorométhoxy)benzylidène]-N-phénylhydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[[4-(difluoromethoxy)phenyl]methylene]-N-phenyl-, (2E)- [ACD/Index Name]
1-[(E)-{[4-(DIFLUOROMETHOXY)PHENYL]METHYLIDENE}AMINO]-3-PHENYLTHIOUREA

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  0.9202
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.914E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -6.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0647
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1263
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3272
 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):  0.000557 Pa (4.18E-006 mm Hg)
  Log Koa (Koawin est  ): 11.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00538 
       Octanol/air (Koa) model:  0.0652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.163 
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  0.839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5799 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5699
      Log Koc:  3.756 

 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 = 2.906 (BCF = 805.9)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.38E+005  hours   (9916 days)
    Half-Life from Model Lake : 2.596E+006  hours   (1.082E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.028           3.64         1000       
   Water     10.5            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

Click to predict properties on the Chemicalize site


Advertisement