ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-3-phenylthiourea | C25H20FN3O4S

1-(1,3-Benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-3-phenylthiourea

  • Molecular FormulaC25H20FN3O4S
  • Average mass477.507 Da
  • Monoisotopic mass477.115845 Da
  • ChemSpider ID2142132

More details:

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

1-(1,3-Benzodioxol-5-ylmethyl)-1-[1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-3-phenylthiourea [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylméthyl)-1-[1-(4-fluorophényl)-2,5-dioxo-3-pyrrolidinyl]-3-phénylthiourée [French] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylmethyl)-1-[1-(4-fluorphenyl)-2,5-dioxo-3-pyrrolidinyl]-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N'-phenyl- [ACD/Index Name]
1-(1,3-BENZODIOXOL-5-YLMETHYL)-1-[1-(4-FLUOROPHENYL)-2,5-DIOXOPYRROLIDIN-3-YL]-3-PHENYLTHIOUREA
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N'-phenylthiourea

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

BIM-0032079.P001 [DBID]
CBMicro_032166 [DBID]
MixCom6_001830 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 701.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.1±35.7 °C
Index of Refraction: 1.719
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.50
ACD/KOC (pH 5.5): 840.42
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.48
ACD/KOC (pH 7.4): 840.27
Polar Surface Area: 103 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 321.5±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-016  (Modified Grain method)
    Subcooled liquid VP: 4.12E-013 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):  25.4
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020501 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.905E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -10.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6463
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6874  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3677
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2821
 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):  5.49E-011 Pa (4.12E-013 mm Hg)
  Log Koa (Koawin est  ): 12.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E+004 
       Octanol/air (Koa) model:  1.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 430.8338 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.875 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  791.2
      Log Koc:  2.898 

 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 = 0.737 (BCF = 5.459)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.902E+009  hours   (2.042E+008 days)
    Half-Life from Model Lake : 5.348E+010  hours   (2.228E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.0147          0.493        1000       
   Water     32.5            4.32e+003    1000       
   Soil      67.3            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 1.56e+003 hr

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