ChemSpider 2D Image | [4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](4-biphenylyl)methanone | C25H24N2O3

[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](4-biphenylyl)methanone

  • Molecular FormulaC25H24N2O3
  • Average mass400.470 Da
  • Monoisotopic mass400.178680 Da
  • ChemSpider ID974599

More details:






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

(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-biphenyl-4-yl-methanone
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](4-biphenylyl)methanon [German] [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](4-biphenylyl)methanone [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl](4-biphénylyl)méthanone [French] [ACD/IUPAC Name]
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl](biphenyl-4-yl)methanone
Methanone, [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl][1,1'-biphenyl]-4-yl- [ACD/Index Name]
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-phenylphenyl)methanone
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-biphenylylcarbonyl)piperazine
1-(1,3-benzodioxol-5-ylmethyl)-4-(biphenyl-4-ylcarbonyl)piperazine
333758-01-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050391 [DBID]
BIM-0041287.P001 [DBID]
CBMicro_041379 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 581.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.7±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 129.86
ACD/KOC (pH 5.5): 837.73
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 367.50
ACD/KOC (pH 7.4): 2370.79
Polar Surface Area: 42 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 320.4±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-012  (Modified Grain method)
    Subcooled liquid VP: 9.48E-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):  24.02
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.612 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -12.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0049
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0098  (months      )
   Biowin4 (Primary Survey Model) :   3.1728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1940
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7565
 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):  1.26E-007 Pa (9.48E-010 mm Hg)
  Log Koa (Koawin est  ): 15.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.7254 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.218 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8024
      Log Koc:  3.904 

 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 = 1.196 (BCF = 15.69)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.273E+011  hours   (1.364E+010 days)
    Half-Life from Model Lake :  3.57E+012  hours   (1.488E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       3.12e-005       0.523        1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.33e+003 hr




                    

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