ChemSpider 2D Image | 4-Methyl-N-(2-methylphenyl)-1-phthalazinamine | C16H15N3

4-Methyl-N-(2-methylphenyl)-1-phthalazinamine

  • Molecular FormulaC16H15N3
  • Average mass249.310 Da
  • Monoisotopic mass249.126602 Da
  • ChemSpider ID535798

More details:






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

1-Phthalazinamine, 4-methyl-N-(2-methylphenyl)- [ACD/Index Name]
4-Méthyl-N-(2-méthylphényl)-1-phtalazinamine [French] [ACD/IUPAC Name]
4-Methyl-N-(2-methylphenyl)-1-phthalazinamin [German] [ACD/IUPAC Name]
4-Methyl-N-(2-methylphenyl)-1-phthalazinamine [ACD/IUPAC Name]
4-methyl-N-(2-methylphenyl)phthalazin-1-amine
benzenamine, 2-methyl-N-[(1Z)-4-methyl-1(2H)-phthalazinylidene]-
(2-methylphenyl)(4-methylphthalazinyl)amine
(4-Methyl-phthalazin-1-yl)-o-tolyl-amine
298685-70-8 [RN]
2-methyl-N-[(1Z)-4-methylphthalazin-1(2H)-ylidene]aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2110/0088645 [DBID]
BAS 01026084 [DBID]
ZINC00081418 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 458.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.2±25.9 °C
Index of Refraction: 1.685
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 303.71
ACD/KOC (pH 5.5): 1608.56
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 739.36
ACD/KOC (pH 7.4): 3915.97
Polar Surface Area: 38 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 208.6±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  7.293
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -8.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5044
   Biowin2 (Non-Linear Model)     :   0.2168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0386
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9487
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 12.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.6299 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6338
      Log Koc:  3.802 

 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 = 2.469 (BCF = 294.5)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+007  hours   (5.792E+005 days)
    Half-Life from Model Lake : 1.517E+008  hours   (6.319E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.000914        1.17         1000       
   Water     10.9            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.4             8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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