ChemSpider 2D Image | Piribedil | C16H18N4O2

Piribedil

  • Molecular FormulaC16H18N4O2
  • Average mass298.340 Da
  • Monoisotopic mass298.142975 Da
  • ChemSpider ID4684

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

1-(2''-Pyrimidyl)-4-(methylene-3',4'-dioxybenzyl)piperazine
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-pyrimidine
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidin [German] [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]pyrimidine [French] [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
2-[4-(3,4-Methylenedioxybenzyl)piperazino]pyrimidine
222-764-6 [EINECS]
2569
3605-01-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00638885 [DBID]
BRN 0963637 [DBID]
ET 495 [DBID]
EU 4200 [DBID]
Lopac-P-9233 [DBID]
NCGC00015857-01 [DBID]
NCGC00015857-02 [DBID]
NCGC00024951-01 [DBID]
Prestwick0_000980 [DBID]
Prestwick1_000980 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 469.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.7±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 69.41
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 19.84
ACD/KOC (pH 7.4): 292.06
Polar Surface Area: 51 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 228.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-007  (Modified Grain method)
    MP  (exp database):  98 deg C
    Subcooled liquid VP: 2.47E-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):  1312
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  511.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.442E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -9.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4588
   Biowin2 (Non-Linear Model)     :   0.2356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9140  (months      )
   Biowin4 (Primary Survey Model) :   2.9955  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1376
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1376
 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):  0.000329 Pa (2.47E-006 mm Hg)
  Log Koa (Koawin est  ): 12.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00911 
       Octanol/air (Koa) model:  0.286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.422 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.1185 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  576
      Log Koc:  2.760 

 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 = 1.093 (BCF = 12.4)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.257E+008  hours   (9.406E+006 days)
    Half-Life from Model Lake : 2.463E+009  hours   (1.026E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       2.92e-005       1.4          1000       
   Water     17              1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.22e+003 hr




                    

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