ChemSpider 2D Image | N-(3-Chlorophenyl)-4-[4-methyl-3-(4-morpholinylsulfonyl)phenyl]-1-phthalazinamine | C25H23ClN4O3S

N-(3-Chlorophenyl)-4-[4-methyl-3-(4-morpholinylsulfonyl)phenyl]-1-phthalazinamine

  • Molecular FormulaC25H23ClN4O3S
  • Average mass494.993 Da
  • Monoisotopic mass494.117950 Da
  • ChemSpider ID1162002

More details:

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

1-Phthalazinamine, N-(3-chlorophenyl)-4-[4-methyl-3-(4-morpholinylsulfonyl)phenyl]- [ACD/Index Name]
N-(3-Chlorophényl)-4-[4-méthyl-3-(4-morpholinylsulfonyl)phényl]-1-phtalazinamine [French] [ACD/IUPAC Name]
N-(3-Chlorophenyl)-4-[4-methyl-3-(4-morpholinylsulfonyl)phenyl]-1-phthalazinamine [ACD/IUPAC Name]
N-(3-chlorophenyl)-4-[4-methyl-3-(morpholin-4-ylsulfonyl)phenyl]phthalazin-1-amine
N-(3-CHLOROPHENYL)-4-[4-METHYL-3-(MORPHOLINE-4-SULFONYL)PHENYL]PHTHALAZIN-1-AMINE
N-(3-Chlorphenyl)-4-[4-methyl-3-(4-morpholinylsulfonyl)phenyl]-1-phthalazinamin [German] [ACD/IUPAC Name]
(3-Chloro-phenyl)-{4-[4-methyl-3-(morpholine-4-sulfonyl)-phenyl]-phthalazin-1-yl}-amine
375360-06-8 [RN]
3-chloro-N-[(1E)-4-[4-methyl-3-(morpholin-4-ylsulfonyl)phenyl]phthalazin-1(2H)-ylidene]aniline
N-(3-chlorophenyl)-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-amine

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

NCGC00099478-01 [DBID]
ZINC01254135 [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: 722.0±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.5±3.0 kJ/mol
    Flash Point: 390.4±35.7 °C
    Index of Refraction: 1.672
    Molar Refractivity: 133.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3685.87
    ACD/KOC (pH 5.5): 12029.18
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4131.80
    ACD/KOC (pH 7.4): 13484.51
    Polar Surface Area: 93 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 355.9±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-017  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.05095
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.409E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -15.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1970
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6802  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6998
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0028
 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):  1.49E-011 Pa (1.12E-013 mm Hg)
  Log Koa (Koawin est  ): 20.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+005 
       Octanol/air (Koa) model:  5.25E+007 
   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 = 203.6630 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  1.604E+005
      Log Koc:  5.205 

 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 = 3.069 (BCF = 1172)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.467E+014  hours   (6.112E+012 days)
    Half-Life from Model Lake :   1.6E+015  hours   (6.668E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.000244        1.26         1000       
   Water     3.12            4.32e+003    1000       
   Soil      85.1            8.64e+003    1000       
   Sediment  11.8            3.89e+004    0          
     Persistence Time: 9.07e+003 hr

    Click to predict properties on the Chemicalize site


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