ChemSpider 2D Image | 3-(Benzyloxy)-N-{4-[4-(2-furoyl)-1-piperazinyl]phenyl}benzamide | C29H27N3O4

3-(Benzyloxy)-N-{4-[4-(2-furoyl)-1-piperazinyl]phenyl}benzamide

  • Molecular FormulaC29H27N3O4
  • Average mass481.542 Da
  • Monoisotopic mass481.200165 Da
  • ChemSpider ID1080032

More details:

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

3-(Benzyloxy)-N-{4-[4-(2-furoyl)-1-piperazinyl]phenyl}benzamid [German] [ACD/IUPAC Name]
3-(Benzyloxy)-N-{4-[4-(2-furoyl)-1-piperazinyl]phenyl}benzamide [ACD/IUPAC Name]
3-(Benzyloxy)-N-{4-[4-(2-furoyl)-1-pipérazinyl]phényl}benzamide [French] [ACD/IUPAC Name]
3-(Benzyloxy)-N-{4-[4-(2-furoyl)piperazin-1-yl]phenyl}benzamide
Benzamide, N-[4-[4-(2-furanylcarbonyl)-1-piperazinyl]phenyl]-3-(phenylmethoxy)- [ACD/Index Name]
3-(BENZYLOXY)-N-{4-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]PHENYL}BENZAMIDE
3-(benzyloxy)-N-{4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]phenyl}benzamide
3-Benzyloxy-N-{4-[4-(furan-2-carbonyl)-piperazin-1-yl]-phenyl}-benzamide

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

ZINC01109009 [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: 637.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.4±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 137.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 955.99
ACD/KOC (pH 5.5): 4724.87
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 960.73
ACD/KOC (pH 7.4): 4748.30
Polar Surface Area: 75 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 376.1±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-016  (Modified Grain method)
    Subcooled liquid VP: 4.19E-013 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):  0.3186
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.299E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -15.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9933
   Biowin2 (Non-Linear Model)     :   0.9670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7357  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2021
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9926
 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):  5.59E-011 Pa (4.19E-013 mm Hg)
  Log Koa (Koawin est  ): 19.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+004 
       Octanol/air (Koa) model:  5.56E+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 = 178.9798 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 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    :  4.929E+005
      Log Koc:  5.693 

 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 = 2.428 (BCF = 268.1)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+014  hours   (4.317E+012 days)
    Half-Life from Model Lake :  1.13E+015  hours   (4.71E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       9.83e-005       1.43         1000       
   Water     4.01            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.01            3.89e+004    0          
     Persistence Time: 8.12e+003 hr

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