ChemSpider 2D Image | N-[(1'-Benzyl-4',5'-dimethyl-1'H-1,2'-bipyrrol-3'-yl)methyl]-2-thiophenecarboxamide | C23H23N3OS

N-[(1'-Benzyl-4',5'-dimethyl-1'H-1,2'-bipyrrol-3'-yl)methyl]-2-thiophenecarboxamide

  • Molecular FormulaC23H23N3OS
  • Average mass389.513 Da
  • Monoisotopic mass389.156189 Da
  • ChemSpider ID1225936

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

2-Thiophenecarboxamide, N-[[4',5'-dimethyl-1'-(phenylmethyl)[1,2'-bi-1H-pyrrol]-3'-yl]methyl]- [ACD/Index Name]
N-[(1'-Benzyl-4',5'-dimethyl-1'H-1,2'-bipyrrol-3'-yl)methyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[(1'-Benzyl-4',5'-dimethyl-1'H-1,2'-bipyrrol-3'-yl)methyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[(1'-Benzyl-4',5'-diméthyl-1'H-1,2'-bipyrrol-3'-yl)méthyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
478077-10-0 [RN]
carboxamide
MFCD02102755 [MDL number]
N-([1-BENZYL-4,5-DIMETHYL-2-(1H-PYROL-1-YL)-1H-PYROL-3-YL]METHYL)-2-THIOPHENECARBOXAMIDE
N-({1'-benzyl-4',5'-dimethyl-1'H-[1,2'-bipyrrole]-3'-yl}methyl)thiophene-2-carboxamide
N-{[1-benzyl-4,5-dimethyl-2-(1H-pyrol-1-yl)-1H-pyrol-3-yl]methyl}-2-thiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet1_003941 [DBID]
CDS1_001397 [DBID]
DivK1c_002437 [DBID]
ZINC01398797 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 655.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.0±31.5 °C
    Index of Refraction: 1.644
    Molar Refractivity: 117.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1279.33
    ACD/KOC (pH 5.5): 5828.79
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1279.33
    ACD/KOC (pH 7.4): 5828.78
    Polar Surface Area: 67 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 47.1±7.0 dyne/cm
    Molar Volume: 325.0±7.0 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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-013  (Modified Grain method)
    Subcooled liquid VP: 1.57E-010 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):  0.05671
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.627E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -15.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0097
   Biowin2 (Non-Linear Model)     :   0.9578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1565  (months      )
   Biowin4 (Primary Survey Model) :   3.3590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2499
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4170
 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):  2.09E-008 Pa (1.57E-010 mm Hg)
  Log Koa (Koawin est  ): 21.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  143 
       Octanol/air (Koa) model:  5.43E+008 
   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 = 210.5354 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.597E+006
      Log Koc:  6.556 

 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 = 3.625 (BCF = 4220)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.507E+014  hours   (1.044E+013 days)
    Half-Life from Model Lake : 2.734E+015  hours   (1.139E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       1.35e-007       1.22         1000       
   Water     3.58            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  38.3            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

    Click to predict properties on the Chemicalize site


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