ChemSpider 2D Image | N-(3-Chlorophenyl)-4-phenyl-1-phthalazinamine | C20H14ClN3

N-(3-Chlorophenyl)-4-phenyl-1-phthalazinamine

  • Molecular FormulaC20H14ClN3
  • Average mass331.798 Da
  • Monoisotopic mass331.087616 Da
  • ChemSpider ID1308

More details:






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

1-Phthalazinamine, N-(3-chlorophenyl)-4-phenyl- [ACD/Index Name]
N-(3-Chlorophényl)-4-phényl-1-phtalazinamine [French] [ACD/IUPAC Name]
N-(3-Chlorophenyl)-4-phenyl-1-phthalazinamine [ACD/IUPAC Name]
N-(3-chlorophenyl)-4-phenylphthalazin-1-amine
N-(3-Chlorphenyl)-4-phenyl-1-phthalazinamin [German] [ACD/IUPAC Name]
(3-Chloro-phenyl)-(4-phenyl-phthalazin-1-yl)-amine(MY-5445)
1-(3-chloroanilino)-4-phenylphthalazine
1-(3-Chlorophenylamino)-4-phenylphthalazine
78351-75-4 [RN]

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

Bio2_000080 [DBID]
Bio2_000560 [DBID]
DivK1c_006903 [DBID]
KBio1_001847 [DBID]
KBio2_000080 [DBID]
KBio2_002648 [DBID]
KBio2_005216 [DBID]
KBio3_000159 [DBID]
KBio3_000160 [DBID]
KBio3_002725 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 539.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.2±30.1 °C
Index of Refraction: 1.712
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6492.98
ACD/KOC (pH 5.5): 17448.64
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8170.79
ACD/KOC (pH 7.4): 21957.42
Polar Surface Area: 38 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 253.3±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-011  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  0.1124
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -9.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3015
   Biowin2 (Non-Linear Model)     :   0.0213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1464  (months      )
   Biowin4 (Primary Survey Model) :   3.1002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3197
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8664
 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):  6.56E-007 Pa (4.92E-009 mm Hg)
  Log Koa (Koawin est  ): 15.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57 
       Octanol/air (Koa) model:  925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2076 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.448E+005
      Log Koc:  5.161 

 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 = 3.673 (BCF = 4713)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.429E+008  hours   (1.429E+007 days)
    Half-Life from Model Lake : 3.741E+009  hours   (1.559E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.00225         1.96         1000       
   Water     3.44            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  41              1.3e+004     0          
     Persistence Time: 4.48e+003 hr




                    

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