ChemSpider 2D Image | Cintazone | C22H22N2O2

Cintazone

  • Molecular FormulaC22H22N2O2
  • Average mass346.422 Da
  • Monoisotopic mass346.168121 Da
  • ChemSpider ID15509

More details:

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

{2-Pentyl-6-phenyl-1H-pyrazolo[1,2-a]cinnoline-1,3(2H)-dione}
1H-Pyrazolo[1,2-a]cinnoline-1,3(2H)-dione, 2-pentyl-6-phenyl- [ACD/Index Name]
2056-56-6 [RN]
2-Pentyl-6-phenyl-1H-pyrazolo(1,2-a)cinnoline-1,3(2H)-dione
2-Pentyl-6-phenyl-1H-pyrazolo[1,2-a]cinnolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-Pentyl-6-phenyl-1H-pyrazolo[1,2-a]cinnoline-1,3(2H)-dione [ACD/IUPAC Name]
2-Pentyl-6-phényl-1H-pyrazolo[1,2-a]cinnoline-1,3(2H)-dione [French] [ACD/IUPAC Name]
cinnopentazone [INN]
cinnopentazone [French] [INN]
cinnopentazonum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0BI682BR2D [DBID]
2275 [DBID]
AHR 3015 [DBID]
Scha 306 [DBID]
UNII:0BI682BR2D [DBID]
8AOS4862P7 [DBID]
AHR-3015 [DBID]
AIDS126266 [DBID]
AIDS-126266 [DBID]
D03514 [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: 468.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 192.7±23.9 °C
Index of Refraction: 1.655
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3223.53
ACD/KOC (pH 5.5): 11294.25
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3221.24
ACD/KOC (pH 7.4): 11286.22
Polar Surface Area: 41 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 276.0±5.0 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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-011  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  3.817
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.090E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -8.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8191
   Biowin2 (Non-Linear Model)     :   0.8497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7540  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0278
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1320
 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):  3.8E-007 Pa (2.85E-009 mm Hg)
  Log Koa (Koawin est  ): 12.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89 
       Octanol/air (Koa) model:  0.611 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.1283 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.294E+004
      Log Koc:  4.863 

 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 = 2.214 (BCF = 163.7)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.841E+007  hours   (7.67E+005 days)
    Half-Life from Model Lake : 2.008E+008  hours   (8.367E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.0671          0.811        1000       
   Water     22.7            360          1000       
   Soil      75.4            720          1000       
   Sediment  1.81            3.24e+003    0          
     Persistence Time: 506 hr

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