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ChemSpider 2D Image | 1-(4-Methyl-1-piperidinyl)phthalazine | C14H17N3

1-(4-Methyl-1-piperidinyl)phthalazine

  • Molecular FormulaC14H17N3
  • Average mass227.305 Da
  • Monoisotopic mass227.142242 Da
  • ChemSpider ID2271246

More details:

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

1-(4-Méthyl-1-pipéridinyl)phtalazine [French] [ACD/IUPAC Name]
1-(4-Methyl-1-piperidinyl)phthalazin [German] [ACD/IUPAC Name]
1-(4-Methyl-1-piperidinyl)phthalazine [ACD/IUPAC Name]
1-(4-Methylpiperidin-1-yl)phthalazine
Phthalazine, 1-(4-methyl-1-piperidinyl)- [ACD/Index Name]
(4-methylpiperidyl)phthalazine
GNF-PF-1801

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

EU-0047075 [DBID]
IFLab1_005035 [DBID]
MLS000081676 [DBID]
SMR000062883 [DBID]
ZINC00102572 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 438.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.2±21.2 °C
Index of Refraction: 1.607
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 15.41
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 47.38
ACD/KOC (pH 7.4): 465.07
Polar Surface Area: 29 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 202.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-007  (Modified Grain method)
    Subcooled liquid VP: 1.1E-005 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):  13.88
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2157.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -6.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4341
   Biowin2 (Non-Linear Model)     :   0.0800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0839
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2361
 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):  0.00147 Pa (1.1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.00838 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0688 
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.401 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.6210 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7020
      Log Koc:  3.846 

 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 = 2.325 (BCF = 211.5)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+005  hours   (6030 days)
    Half-Life from Model Lake : 1.579E+006  hours   (6.578E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.027           1.45         1000       
   Water     13.7            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  2.75            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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