ChemSpider 2D Image | Bispyrazolone | C20H18N4O2

Bispyrazolone

  • Molecular FormulaC20H18N4O2
  • Average mass346.383 Da
  • Monoisotopic mass346.142975 Da
  • ChemSpider ID86486

More details:

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

(4,4'-Bi-2-pyrazoline)-5,5'-dione, 3,3'-dimethyl-1,1'-diphenyl-
(4,4'-Bi-3H-pyrazole)-3,3'-dione, 2,2',4,4'-tetrahydro-5,5'-dimethyl-2,2'-diphenyl-
[4,4'-Bi-1H-pyrazole]-5,5'(4H,4'H)-dione, 3,3'-dimethyl-1,1'-diphenyl- [ACD/Index Name]
[4,4'-Bi-2-pyrazoline]-5,5'-dione, 3,3'-dimethyl-1,1'-diphenyl-
[4,4'-Bi-3H-pyrazole]-3,3'-dione, 2,2',4,4'-tetrahydro-5,5'-dimethyl-2,2'-diphenyl-
3,3'-Dimethyl-1,1'-diphenyl-(4,4'-bi-2-pyrazoline)-5,5'-dione
3,3-dimethyl-1,1-diphenyl-1h,1h-[4,4-bipyrazole]-5,5(4h,4h)-dione
5,5'-Dimethyl-2,2'-diphenyl-2,2',4,4'-tetrahydro-3H,3'H-4,4'-bipyrazol-3,3'-dion [German] [ACD/IUPAC Name]
5,5'-Dimethyl-2,2'-diphenyl-2,2',4,4'-tetrahydro-3H,3'H-4,4'-bipyrazole-3,3'-dione [ACD/IUPAC Name]
5,5'-Diméthyl-2,2'-diphényl-2,2',4,4'-tétrahydro-3H,3'H-4,4'-bipyrazole-3,3'-dione [French] [ACD/IUPAC Name]
More...

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

15156_FLUKA [DBID]
AE-641/00404052 [DBID]
BAS 00547434 [DBID]
CBDivE_000085 [DBID]
MLS000029627 [DBID]
NSC 37393 [DBID]
NSC 37429 [DBID]
NSC 401001 [DBID]
NSC37393 [DBID]
NSC37429 [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: 585.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.6±30.1 °C
Index of Refraction: 1.680
Molar Refractivity: 99.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.71
ACD/KOC (pH 5.5): 283.21
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.72
ACD/KOC (pH 7.4): 283.32
Polar Surface Area: 65 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 264.2±7.0 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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-012  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.7159
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.712E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -8.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8388
   Biowin2 (Non-Linear Model)     :   0.8440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2105
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2379
 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):  1.55E-007 Pa (1.16E-009 mm Hg)
  Log Koa (Koawin est  ): 12.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.4 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1015 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.138E+004
      Log Koc:  4.911 

 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 = 2.870 (BCF = 740.6)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.697E+006  hours   (1.957E+005 days)
    Half-Life from Model Lake : 5.124E+007  hours   (2.135E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.163           7.53         1000       
   Water     12.6            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  13              8.1e+003     0          
     Persistence Time: 1.45e+003 hr

Click to predict properties on the Chemicalize site


Advertisement