ChemSpider 2D Image | Phthalhydrazide | C8H6N2O2

Phthalhydrazide

  • Molecular FormulaC8H6N2O2
  • Average mass162.145 Da
  • Monoisotopic mass162.042923 Da
  • ChemSpider ID190201

More details:

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

1,4-Phthalazinedione, 2,3-dihydro- [ACD/Index Name]
1445-69-8 [RN]
2,3-Dihydro-1,4-phtalazinedione [French] [ACD/IUPAC Name]
2,3-Dihydro-1,4-phthalazindion [German] [ACD/IUPAC Name]
2,3-Dihydro-1,4-phthalazinedione [ACD/IUPAC Name]
2,3-Dihydro-1,4-phthalazinedione ; Phthalhydrazine
2,3-dihydrophthalazine-1,4-dione
215-893-4 [EINECS]
MFCD00006888 [MDL number]
N,N'-Phthaloylhydrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/32850062 [DBID]
AIDS009146 [DBID]
AIDS-009146 [DBID]
AIDS019752 [DBID]
AIDS-019752 [DBID]
CCRIS 4693 [DBID]
EU-0066961 [DBID]
Maybridge1_007073 [DBID]
NSC201511 [DBID]
NSC651 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.30
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.28
Polar Surface Area: 58 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 121.3±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) =  0.45
    Log Kow (Exper. database match) =  0.11
       Exper. Ref:  Hall,IH et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-008  (Modified Grain method)
    MP  (exp database):  > 300 deg C
    Subcooled liquid VP: 2.1E-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):  2640
       log Kow used: 0.11 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.223e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.437E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (exp database)
  Log Kaw used:  -8.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6704
   Biowin2 (Non-Linear Model)     :   0.6696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8408  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1104
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.00028 Pa (2.1E-006 mm Hg)
  Log Koa (Koawin est  ): 8.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.000181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.279 
       Mackay model           :  0.462 
       Octanol/air (Koa) model:  0.0143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7492 E-12 cm3/molecule-sec
      Half-Life =     0.910 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.99
      Log Koc:  1.301 

 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: 0.11 (expkow database)

 Volatilization from Water:
    Henry LC:  4.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.746E+007  hours   (7.275E+005 days)
    Half-Life from Model Lake : 1.905E+008  hours   (7.936E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00151         21.8         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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