ChemSpider 2D Image | Piperazine, 1-(2-furoyl)-4-(2-methoxyphenyl)- | C16H18N2O3

Piperazine, 1-(2-furoyl)-4-(2-methoxyphenyl)-

  • Molecular FormulaC16H18N2O3
  • Average mass286.326 Da
  • Monoisotopic mass286.131744 Da
  • ChemSpider ID517929

More details:

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

2-Furyl[4-(2-methoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
2-Furyl[4-(2-methoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
2-Furyl[4-(2-méthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
2-Furyl[4-(2-methoxyphenyl)piperazin-1-yl]methanone
Furan-2-yl-[4-(2-methoxy-phenyl)-piperazin-1-yl]-methanone
Methanone, 2-furanyl[4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
Piperazine, 1-(2-furoyl)-4-(2-methoxyphenyl)-
1-(2-furoyl)-4-(2-methoxyphenyl)piperazine
2-furyl 4-(2-methoxyphenyl)piperazinyl ketone
2-furyl[4-(2-methoxyphenyl)piperazino]methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36932011 [DBID]
BAS 01189029 [DBID]
BIM-0016333.P001 [DBID]
CBMicro_016601 [DBID]
ZINC00064775 [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: 460.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.2±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.98
ACD/KOC (pH 5.5): 205.89
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.99
ACD/KOC (pH 7.4): 205.97
Polar Surface Area: 46 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 236.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-007  (Modified Grain method)
    Subcooled liquid VP: 5.04E-006 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):  576.6
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1258.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -10.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7480
   Biowin2 (Non-Linear Model)     :   0.8402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1993  (months      )
   Biowin4 (Primary Survey Model) :   3.4292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2342
   Biowin6 (MITI Non-Linear Model):   0.0714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8563
 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):  0.000672 Pa (5.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00446 
       Octanol/air (Koa) model:  0.625 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.3084 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): 0.201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  952.7
      Log Koc:  2.979 

 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 = 0.569 (BCF = 3.707)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.309E+009  hours   (9.622E+007 days)
    Half-Life from Model Lake : 2.519E+010  hours   (1.05E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       4.42e-006       1.22         1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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