ChemSpider 2D Image | N-(2-Methylphenyl)-4-[4-methyl-3-(1-piperidinylsulfonyl)phenyl]-1-phthalazinamine | C27H28N4O2S

N-(2-Methylphenyl)-4-[4-methyl-3-(1-piperidinylsulfonyl)phenyl]-1-phthalazinamine

  • Molecular FormulaC27H28N4O2S
  • Average mass472.602 Da
  • Monoisotopic mass472.193298 Da
  • ChemSpider ID1295898

More details:

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

1-Phthalazinamine, N-(2-methylphenyl)-4-[4-methyl-3-(1-piperidinylsulfonyl)phenyl]- [ACD/Index Name]
N-(2-Méthylphényl)-4-[4-méthyl-3-(1-pipéridinylsulfonyl)phényl]-1-phtalazinamine [French] [ACD/IUPAC Name]
N-(2-Methylphenyl)-4-[4-methyl-3-(1-piperidinylsulfonyl)phenyl]-1-phthalazinamin [German] [ACD/IUPAC Name]
N-(2-Methylphenyl)-4-[4-methyl-3-(1-piperidinylsulfonyl)phenyl]-1-phthalazinamine [ACD/IUPAC Name]
N-(2-methylphenyl)-4-[4-methyl-3-(piperidin-1-ylsulfonyl)phenyl]phthalazin-1-amine
{4-[4-Methyl-3-(piperidine-1-sulfonyl)-phenyl]-phthalazin-1-yl}-o-tolyl-amine
2-methyl-N-[(1Z)-4-[4-methyl-3-(piperidin-1-ylsulfonyl)phenyl]phthalazin-1(2H)-ylidene]aniline
374920-66-8 [RN]
4-[4-METHYL-3-(PIPERIDINE-1-SULFONYL)PHENYL]-N-(2-METHYLPHENYL)PHTHALAZIN-1-AMINE
N-(2-METHYLPHENYL)-4-(4-METHYL-3-PIPERIDIN-1-YLSULFONYLPHENYL)PHTHALAZIN-1-AMINE

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

NCGC00099167-01 [DBID]
ZINC01831200 [DBID]
ZINC01831201 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 693.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 373.2±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7185.79
ACD/KOC (pH 5.5): 18893.00
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8827.22
ACD/KOC (pH 7.4): 23208.69
Polar Surface Area: 84 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 369.2±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-016  (Modified Grain method)
    Subcooled liquid VP: 2.11E-013 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):  0.004508
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.193E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -13.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3981
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8701  (months      )
   Biowin4 (Primary Survey Model) :   2.9204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5796
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8351
 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):  2.81E-011 Pa (2.11E-013 mm Hg)
  Log Koa (Koawin est  ): 19.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+005 
       Octanol/air (Koa) model:  6.03E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.1469 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.008E+006
      Log Koc:  6.478 

 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 = 4.147 (BCF = 1.403e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.396E+011  hours   (2.665E+010 days)
    Half-Life from Model Lake : 6.978E+012  hours   (2.907E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.00954         1.11         1000       
   Water     2.16            1.44e+003    1000       
   Soil      36.8            2.88e+003    1000       
   Sediment  61              1.3e+004     0          
     Persistence Time: 4.42e+003 hr

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