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ChemSpider 2D Image | N-{2-Methoxy-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]phenyl}-2-thiophenecarboxamide | C20H14F4N2O4S

N-{2-Methoxy-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]phenyl}-2-thiophenecarboxamide

  • Molecular FormulaC20H14F4N2O4S
  • Average mass454.395 Da
  • Monoisotopic mass454.061035 Da
  • ChemSpider ID1669662

More details:

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

2-Thiophenecarboxamide, N-[2-methoxy-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]phenyl]- [ACD/Index Name]
N-{2-Methoxy-4-[(2,3,5,6-tetrafluor-4-methoxybenzoyl)amino]phenyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-{2-Methoxy-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]phenyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{2-Méthoxy-4-[(2,3,5,6-tétrafluoro-4-méthoxybenzoyl)amino]phényl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-{2-Methoxy-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]phenyl}thiophene-2-carboxamide
N-(2-methoxy-4-{[(2,3,5,6-tetrafluoro-4-methoxyphenyl)carbonyl]amino}phenyl)thiophene-2-carboxamide
Thiophene-2-carboxylic acid [2-methoxy-4-(2,3,5,6-tetrafluoro-4-methoxy-benzoylamino)-phenyl]-amide

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

ZINC02880118 [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: 450.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.1±28.7 °C
Index of Refraction: 1.629
Molar Refractivity: 107.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.60
ACD/KOC (pH 5.5): 1778.15
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 242.89
ACD/KOC (pH 7.4): 1772.98
Polar Surface Area: 105 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 301.5±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-014  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  1.117
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.229E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -13.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.0246
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.3426  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.8111  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1237
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6754
 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):  4.55E-009 Pa (3.41E-011 mm Hg)
  Log Koa (Koawin est  ): 16.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  660 
       Octanol/air (Koa) model:  1.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4851 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.501 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    :  1.041E+004
      Log Koc:  4.017 

 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 = 2.093 (BCF = 123.8)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.052E+011  hours   (3.355E+010 days)
    Half-Life from Model Lake : 8.784E+012  hours   (3.66E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00013         3            1000       
   Water     4.55            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.712           3.89e+004    0          
     Persistence Time: 7.73e+003 hr

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