ChemSpider 2D Image | 4-Methyl-2-(2-nitro-5-piperidin-1-yl-phenyl)-2H-phthalazin-1-one | C20H20N4O3

4-Methyl-2-(2-nitro-5-piperidin-1-yl-phenyl)-2H-phthalazin-1-one

  • Molecular FormulaC20H20N4O3
  • Average mass364.398 Da
  • Monoisotopic mass364.153534 Da
  • ChemSpider ID546429

More details:

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

1(2H)-Phthalazinone, 4-methyl-2-[2-nitro-5-(1-piperidinyl)phenyl]- [ACD/Index Name]
4-Methyl-2-(2-nitro-5-piperidin-1-yl-phenyl)-2H-phthalazin-1-one
4-Méthyl-2-[2-nitro-5-(1-pipéridinyl)phényl]-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-Methyl-2-[2-nitro-5-(1-piperidinyl)phenyl]-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-Methyl-2-[2-nitro-5-(1-piperidinyl)phenyl]-1(2H)-phthalazinone [ACD/IUPAC Name]
4-methyl-2-[2-nitro-5-(piperidin-1-yl)phenyl]phthalazin-1(2H)-one
2-[2-nitro-5-(1-piperidinyl)phenyl]-4-methyl-1(2H)-phthalazinone
296245-84-6 [RN]
4-methyl-2-(2-nitro-5-piperidin-1-ylphenyl)phthalazin-1-one
4-methyl-2-(2-nitro-5-piperidylphenyl)-2-hydrophthalazin-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1138/0053200 [DBID]
AG-205/36655044 [DBID]
BAS 03008157 [DBID]
EU-0084489 [DBID]
MLS000525523 [DBID]
SMR000115997 [DBID]
ZINC04180870 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 594.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.5±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 101.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 346.96
ACD/KOC (pH 5.5): 2290.50
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 346.99
ACD/KOC (pH 7.4): 2290.68
Polar Surface Area: 82 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 268.5±7.0 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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-011  (Modified Grain method)
    Subcooled liquid VP: 2.83E-009 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):  0.0358
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.330E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -9.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0638
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9695  (months      )
   Biowin4 (Primary Survey Model) :   2.9256  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4878
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8005
 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):  3.77E-007 Pa (2.83E-009 mm Hg)
  Log Koa (Koawin est  ): 14.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.3284 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.125E+004
      Log Koc:  4.710 

 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 = 3.593 (BCF = 3913)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.322E+007  hours   (2.218E+006 days)
    Half-Life from Model Lake : 5.806E+008  hours   (2.419E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.0137          1.75         1000       
   Water     4.4             1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  43              1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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