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Search term: MF = 'C_{28}H_{30}N_{4}O_{2}S'
ChemSpider 2D Image | N-{3-[(4-Benzyl-1-piperazinyl)(2-pyridinyl)methyl]-4,5-dimethyl-2-thienyl}-2-furamide | C28H30N4O2S

N-{3-[(4-Benzyl-1-piperazinyl)(2-pyridinyl)methyl]-4,5-dimethyl-2-thienyl}-2-furamide

  • Molecular FormulaC28H30N4O2S
  • Average mass486.628 Da
  • Monoisotopic mass486.208954 Da
  • ChemSpider ID2663392

More details:

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

2-Furancarboxamide, N-[4,5-dimethyl-3-[[4-(phenylmethyl)-1-piperazinyl]-2-pyridinylmethyl]-2-thienyl]- [ACD/Index Name]
N-{3-[(4-Benzyl-1-piperazinyl)(2-pyridinyl)methyl]-4,5-dimethyl-2-thienyl}-2-furamid [German] [ACD/IUPAC Name]
N-{3-[(4-Benzyl-1-piperazinyl)(2-pyridinyl)methyl]-4,5-dimethyl-2-thienyl}-2-furamide [ACD/IUPAC Name]
N-{3-[(4-Benzyl-1-pipérazinyl)(2-pyridinyl)méthyl]-4,5-diméthyl-2-thiényl}-2-furamide [French] [ACD/IUPAC Name]
N-{3-[(4-Benzylpiperazin-1-yl)(pyridin-2-yl)methyl]-4,5-dimethyl-2-thienyl}-2-furamide
112632-96-9 [RN]
631856-52-5 [RN]
N-(4,5-dimethyl-3-{[4-benzylpiperazinyl]-2-pyridylmethyl}(2-thienyl))-2-furylcarboxamide
N-[3-[(4-benzylpiperazin-1-yl)-pyridin-2-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 558.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.6±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 141.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 29.37
ACD/KOC (pH 5.5): 183.54
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 364.53
ACD/KOC (pH 7.4): 2278.06
Polar Surface Area: 90 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 385.9±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-015  (Modified Grain method)
    Subcooled liquid VP: 2.03E-012 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):  4.259
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.804E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -19.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3984
   Biowin2 (Non-Linear Model)     :   0.0129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2181  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6242  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6171
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3653
 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):  2.71E-010 Pa (2.03E-012 mm Hg)
  Log Koa (Koawin est  ): 23.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+004 
       Octanol/air (Koa) model:  9.35E+010 
   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 = 401.7363 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.170 Min
   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    :  9.819E+006
      Log Koc:  6.992 

 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 = 2.556 (BCF = 359.7)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.185E+018  hours   (4.937E+016 days)
    Half-Life from Model Lake : 1.293E+019  hours   (5.386E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       1.63e-009       0.639        1000       
   Water     3.83            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.99            3.89e+004    0          
     Persistence Time: 8.31e+003 hr

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