ChemSpider 2D Image | Phthalazine | C8H6N2

Phthalazine

  • Molecular FormulaC8H6N2
  • Average mass130.147 Da
  • Monoisotopic mass130.053101 Da
  • ChemSpider ID8852

More details:



Featured data source



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

2,3-Benzodiazine
205-963-2 [EINECS]
253-52-1 [RN]
b-Phenodiazine
Phtalazine [French] [ACD/IUPAC Name]
Phthalazin [German] [ACD/IUPAC Name]
Phthalazine [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
β-Phenodiazine
[253-52-1]
[3,4-a]phthalazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

91Y28DM24N [DBID]
CCRIS 6894 [DBID]
CHEBI:36597 [DBID]
e2 [DBID]
NSC 62484 [DBID]
NSC62484 [DBID]
NSC63241 [DBID]
P38706_ALDRICH [DBID]
UNII:91Y28DM24N [DBID]
UNII-91Y28DM24N [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 316.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 162.5±12.2 °C
Index of Refraction: 1.653
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.40
ACD/KOC (pH 5.5): 83.32
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.43
ACD/KOC (pH 7.4): 84.09
Polar Surface Area: 26 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 110.0±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) =  1.12
    Log Kow (Exper. database match) =  0.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000194  (Modified Grain method)
    MP  (exp database):  90.5 deg C
    BP  (exp database):  316 deg C
    Subcooled liquid VP: 0.000831 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):  2.993e+004
       log Kow used: 0.57 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+004 mg/L (25 deg C)
        Exper. Ref:  LANDE,SS ET AL (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15635 mg/L
    Wat Sol (Exper. database match) =  50000.00
       Exper. Ref:  LANDE,SS ET AL (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (exp database)
  Log Kaw used:  -4.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.7614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9116  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3743
   Biowin6 (MITI Non-Linear Model):   0.3750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.111 Pa (0.000831 mm Hg)
  Log Koa (Koawin est  ): 5.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-005 
       Octanol/air (Koa) model:  7.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000977 
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  6.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0000 E-12 cm3/molecule-sec
      Half-Life =     5.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.2
      Log Koc:  2.299 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (expkow database)

 Volatilization from Water:
    Henry LC:  2.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2387  hours   (99.44 days)
    Half-Life from Model Lake : 2.613E+004  hours   (1089 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.23            128          1000       
   Water     41.1            360          1000       
   Soil      55.6            720          1000       
   Sediment  0.0777          3.24e+003    0          
     Persistence Time: 448 hr




                    

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