ChemSpider 2D Image | [4-(3-Chlorophenyl)-1-piperazinyl](2,5-dimethyl-3-furyl)methanone | C17H19ClN2O2

[4-(3-Chlorophenyl)-1-piperazinyl](2,5-dimethyl-3-furyl)methanone

  • Molecular FormulaC17H19ClN2O2
  • Average mass318.798 Da
  • Monoisotopic mass318.113495 Da
  • ChemSpider ID1937866

More details:

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

[4-(3-chlorophenyl)-1-piperazinyl]-(2,5-dimethyl-3-furanyl)methanone
[4-(3-Chlorophenyl)-1-piperazinyl](2,5-dimethyl-3-furyl)methanone [ACD/IUPAC Name]
[4-(3-Chlorophényl)-1-pipérazinyl](2,5-diméthyl-3-furyl)méthanone [French] [ACD/IUPAC Name]
[4-(3-Chlorophenyl)piperazin-1-yl](2,5-dimethyl-3-furyl)methanone
[4-(3-Chlorphenyl)-1-piperazinyl](2,5-dimethyl-3-furyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(3-chlorophenyl)-1-piperazinyl](2,5-dimethyl-3-furanyl)- [ACD/Index Name]
[4-(3-chlorophenyl)piperazin-1-yl](2,5-dimethylfuran-3-yl)methanone
[4-(3-Chloro-phenyl)-piperazin-1-yl]-(2,5-dimethyl-furan-3-yl)-methanone
1-(3-chlorophenyl)-4-(2,5-dimethyl-3-furoyl)piperazine
2,5-dimethyl(3-furyl) 4-(3-chlorophenyl)piperazinyl ketone
More...

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

MLS000098888 [DBID]
SMR000067902 [DBID]
ZINC03491209 [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: 500.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.6±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 360.37
ACD/KOC (pH 5.5): 2353.37
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 360.45
ACD/KOC (pH 7.4): 2353.96
Polar Surface Area: 37 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 257.1±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-008  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  8.78
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.179E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -9.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5276
   Biowin2 (Non-Linear Model)     :   0.1288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8293  (months      )
   Biowin4 (Primary Survey Model) :   3.0028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0146
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9097
 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):  0.00024 Pa (1.8E-006 mm Hg)
  Log Koa (Koawin est  ): 13.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  3.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.311 
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7864 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5686
      Log Koc:  3.755 

 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 = 2.037 (BCF = 108.8)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+008  hours   (6.66E+006 days)
    Half-Life from Model Lake : 1.744E+009  hours   (7.266E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       5.01e-005       1.26         1000       
   Water     9.12            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement