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Search term: MF = 'C_{25}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | MFCD03719353 | C25H23N3O3S

MFCD03719353

  • Molecular FormulaC25H23N3O3S
  • Average mass445.533 Da
  • Monoisotopic mass445.146027 Da
  • ChemSpider ID1072488

More details:

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

2-Benzofurancarboxamide, 3-methyl-N-[4,5,6,7-tetrahydro-3-[[(3-pyridinylmethyl)amino]carbonyl]benzo[b]thien-2-yl]- [ACD/Index Name]
3-methyl-N-(3-{[(3-pyridinylmethyl)amino]carbonyl}-4,5,6,7-tetrahydro-1-benzothien-2-yl)-1-benzofuran-2-carboxamide
3-Methyl-N-{3-[(3-pyridinylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
3-Methyl-N-{3-[(3-pyridinylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
3-Méthyl-N-{3-[(3-pyridinylméthyl)carbamoyl]-4,5,6,7-tétrahydro-1-benzothiophén-2-yl}-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
3-methyl-N-{3-[(pyridin-3-ylmethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1-benzofuran-2-carboxamide
617694-07-2 [RN]
MFCD03719353
(3-methylbenzo[d]furan-2-yl)-N-{3-[N-(3-pyridylmethyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)}carboxamide
3-Methyl-N-(3-((pyridin-3-ylmethyl)carbamoyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)benzofuran-2-carboxamide
More...

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

MLS000594051 [DBID]
SMR000143110 [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: 584.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.5±30.1 °C
Index of Refraction: 1.692
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2720.33
ACD/KOC (pH 5.5): 9692.80
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3033.86
ACD/KOC (pH 7.4): 10809.95
Polar Surface Area: 112 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 332.1±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-017  (Modified Grain method)
    Subcooled liquid VP: 9.94E-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):  1.514
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.455E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -15.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9652
   Biowin2 (Non-Linear Model)     :   0.8964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6674  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4140
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2848
 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):  1.33E-011 Pa (9.94E-014 mm Hg)
  Log Koa (Koawin est  ): 20.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E+005 
       Octanol/air (Koa) model:  6.76E+007 
   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 = 224.3464 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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    :  4.212E+005
      Log Koc:  5.624 

 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 = 3.196 (BCF = 1571)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+014  hours   (5.048E+012 days)
    Half-Life from Model Lake : 1.322E+015  hours   (5.507E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.000301        1.14         1000       
   Water     2.85            4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  15.8            3.89e+004    0          
     Persistence Time: 9.42e+003 hr

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