ChemSpider 2D Image | N-[1-(3,4-Dimethylphenyl)-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl]-2-thiophenecarboxamide | C17H14F3N3O3S

N-[1-(3,4-Dimethylphenyl)-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl]-2-thiophenecarboxamide

  • Molecular FormulaC17H14F3N3O3S
  • Average mass397.372 Da
  • Monoisotopic mass397.070801 Da
  • ChemSpider ID2237652

More details:

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

2-Thiophenecarboxamide, N-[1-(3,4-dimethylphenyl)-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl]- [ACD/Index Name]
N-[1-(3,4-Dimethylphenyl)-2,5-dioxo-4-(trifluormethyl)-4-imidazolidinyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[1-(3,4-Dimethylphenyl)-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[1-(3,4-Diméthylphényl)-2,5-dioxo-4-(trifluorométhyl)-4-imidazolidinyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-[1-(3,4-dimethylphenyl)-2,5-dioxo-4-(trifluoromethyl)(1,3-diazolidin-4-yl)]-2-thienylcarboxamide
N-[1-(3,4-dimethylphenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]thiophene-2-carboxamide
Thiophene-2-carboxylic acid [1-(3,4-dimethyl-phenyl)-2,5-dioxo-4-trifluoromethyl-imidazolidin-4-yl]-amide

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

BAS 10813134 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 91.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 7.41
ACD/KOC (pH 5.5): 52.90
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 2.70
ACD/KOC (pH 7.4): 19.26
Polar Surface Area: 107 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 263.5±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-014  (Modified Grain method)
    Subcooled liquid VP: 2.3E-011 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):  56.95
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.489E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -10.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1735
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3920  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0914
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3821
 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):  3.07E-009 Pa (2.3E-011 mm Hg)
  Log Koa (Koawin est  ): 12.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  978 
       Octanol/air (Koa) model:  0.575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6951 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2217
      Log Koc:  3.346 

 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 = 0.875 (BCF = 7.5)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.975E+008  hours   (4.156E+007 days)
    Half-Life from Model Lake : 1.088E+010  hours   (4.534E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.0762          5.27         1000       
   Water     25              4.32e+003    1000       
   Soil      74.8            8.64e+003    1000       
   Sediment  0.108           3.89e+004    0          
     Persistence Time: 2.18e+003 hr

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