ChemSpider 2D Image | 1-(4-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl N,N'-diethylcarbamimidothioate | C15H18FN3O2S

1-(4-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl N,N'-diethylcarbamimidothioate

  • Molecular FormulaC15H18FN3O2S
  • Average mass323.386 Da
  • Monoisotopic mass323.110382 Da
  • ChemSpider ID2117566

More details:

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

1-(4-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl N,N'-diethylcarbamimidothioate [ACD/IUPAC Name]
1-(4-Fluorphenyl)-2,5-dioxo-3-pyrrolidinyl-N,N'-diethylcarbamimidothioat [German] [ACD/IUPAC Name]
Carbamimidothioic acid, N,N'-diethyl-, 1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl ester [ACD/Index Name]
N,N'-Diéthylcarbamimidothioate de 1-(4-fluorophényl)-2,5-dioxo-3-pyrrolidinyle [French] [ACD/IUPAC Name]
1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl N,N'-diethylimidothiocarbamate
1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl N,N'-diethylcarbamimidothioate
1,3-Diethyl-2-[1-(4-fluoro-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-isothiourea
3-[(1Z)-1-(ethylamino)-2-azabut-1-enylthio]-1-(4-fluorophenyl)azolidine-2,5-dione

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

A1248/0057129 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 540.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.6±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 85.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.41
Polar Surface Area: 87 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 247.5±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  328
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  626.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.322E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -11.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2164
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0776  (months      )
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0679
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2666
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 13.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  6.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.9213 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3905
      Log Koc:  3.592 

 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 = 0.594 (BCF = 3.93)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.472E+010  hours   (1.03E+009 days)
    Half-Life from Model Lake : 2.696E+011  hours   (1.123E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       2.4e-005        2.36         1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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