ChemSpider 2D Image | N-(2-Methoxy-4-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}phenyl)-2-thiophenecarboxamide | C24H24N4O5S

N-(2-Methoxy-4-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}phenyl)-2-thiophenecarboxamide

  • Molecular FormulaC24H24N4O5S
  • Average mass480.536 Da
  • Monoisotopic mass480.146729 Da
  • ChemSpider ID2926252

More details:

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

2-Thiophenecarboxamide, N-[2-methoxy-4-[[3-nitro-4-(1-piperidinyl)benzoyl]amino]phenyl]- [ACD/Index Name]
N-(2-Methoxy-4-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}phenyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-4-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}phenyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(2-Méthoxy-4-{[3-nitro-4-(1-pipéridinyl)benzoyl]amino}phényl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-(2-Methoxy-4-{[3-nitro-4-(piperidin-1-yl)benzoyl]amino}phenyl)thiophene-2-carboxamide
N-[2-methoxy-4-({[3-nitro-4-(piperidin-1-yl)phenyl]carbonyl}amino)phenyl]thiophene-2-carboxamide
N-{2-methoxy-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]phenyl}thiophene-2-carboxamide
N-{2-METHOXY-4-[3-NITRO-4-(PIPERIDIN-1-YL)BENZAMIDO]PHENYL}THIOPHENE-2-CARBOXAMIDE
Thiophene-2-carboxylic acid [2-methoxy-4-(3-nitro-4-piperidin-1-yl-benzoylamino)-phenyl]-amide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 565.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.7±30.1 °C
Index of Refraction: 1.690
Molar Refractivity: 131.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 569.59
ACD/KOC (pH 5.5): 3265.71
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 569.77
ACD/KOC (pH 7.4): 3266.76
Polar Surface Area: 145 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 68.7±3.0 dyne/cm
Molar Volume: 344.8±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-018  (Modified Grain method)
    Subcooled liquid VP: 1.84E-014 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):  0.1223
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.162E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -15.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5607
   Biowin2 (Non-Linear Model)     :   0.2859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5463  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3684
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9491
 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):  2.45E-012 Pa (1.84E-014 mm Hg)
  Log Koa (Koawin est  ): 19.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+006 
       Octanol/air (Koa) model:  3.78E+006 
   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 = 123.4554 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 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    :  4.715E+004
      Log Koc:  4.673 

 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 = 2.458 (BCF = 286.8)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.417E+013  hours   (2.674E+012 days)
    Half-Life from Model Lake : 7.001E+014  hours   (2.917E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00345         2.08         1000       
   Water     4.35            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.43            3.89e+004    0          
     Persistence Time: 7.25e+003 hr

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