ChemSpider 2D Image | N-(3-Fluorophenyl)-2-[(2-methoxyphenoxy)acetyl]hydrazinecarbothioamide | C16H16FN3O3S

N-(3-Fluorophenyl)-2-[(2-methoxyphenoxy)acetyl]hydrazinecarbothioamide

  • Molecular FormulaC16H16FN3O3S
  • Average mass349.380 Da
  • Monoisotopic mass349.089630 Da
  • ChemSpider ID840098

More details:

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

Acetic acid, 2-(2-methoxyphenoxy)-, 2-[[(3-fluorophenyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-(3-Fluorophenyl)-2-[(2-methoxyphenoxy)acetyl]hydrazinecarbothioamide [ACD/IUPAC Name]
N-(3-Fluorophényl)-2-[2-(2-méthoxyphénoxy)acétyl]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
N-(3-Fluorphenyl)-2-[(2-methoxyphenoxy)acetyl]hydrazincarbothioamid [German] [ACD/IUPAC Name]
1-(3-fluorophenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]thiourea
MFCD04254455
N-({[(3-fluorophenyl)amino]thioxomethyl}amino)-2-(2-methoxyphenoxy)acetamide
N-{[(3-FLUOROPHENYL)CARBAMOTHIOYL]AMINO}-2-(2-METHOXYPHENOXY)ACETAMIDE

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

ZINC00609399 [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: 1.636
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.23
    ACD/KOC (pH 5.5): 320.20
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 18.08
    ACD/KOC (pH 7.4): 260.45
    Polar Surface Area: 104 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 258.2±3.0 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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-011  (Modified Grain method)
    Subcooled liquid VP: 9.94E-009 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):  116.7
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.167E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -12.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2452
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8497  (months      )
   Biowin4 (Primary Survey Model) :   3.7168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0502
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1928
 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):  1.33E-006 Pa (9.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26 
       Octanol/air (Koa) model:  252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.6381 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  639.6
      Log Koc:  2.806 

 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 = 0.859 (BCF = 7.22)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.395E+011  hours   (1.831E+010 days)
    Half-Life from Model Lake : 4.795E+012  hours   (1.998E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       2.32e-006       1.76         1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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