Found 3806 results

Search term: MF = 'C_{20}H_{14}N_{2}O'
ChemSpider 2D Image | MFCD00115995 | C20H14N2O

MFCD00115995

  • Molecular FormulaC20H14N2O
  • Average mass298.338 Da
  • Monoisotopic mass298.110626 Da
  • ChemSpider ID589066

More details:

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

1(2H)-Phthalazinone, 2,4-diphenyl- [ACD/Index Name]
2,4-Diphényl-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
2,4-Diphenyl-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
2,4-Diphenyl-1(2H)-phthalazinone [ACD/IUPAC Name]
2,4-diphenyl-1,2-dihydrophthalazin-1-one
2,4-diphenylphthalazin-1(2H)-one
36503-83-0 [RN]
MFCD00115995
(S)-1-N-Boc-3-Cyano-piperidine
(S)-3-Cyanopiperidine-1-carboxylic acid tert-butyl ester;(S)-tert-butyl 3-cyanopiperidine-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0017804 [DBID]
TimTec1_003922 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 477.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.4±24.0 °C
    Index of Refraction: 1.650
    Molar Refractivity: 92.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1145.15
    ACD/KOC (pH 5.5): 5384.34
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1145.15
    ACD/KOC (pH 7.4): 5384.35
    Polar Surface Area: 33 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 253.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-007 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):  6.044
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -7.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.9145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0604
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0636
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 11.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.0505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6283 E-12 cm3/molecule-sec
      Half-Life =     0.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.763E+004
      Log Koc:  4.678 

 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 = 2.291 (BCF = 195.5)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+006  hours   (4.672E+004 days)
    Half-Life from Model Lake : 1.223E+007  hours   (5.096E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0585          12.4         1000       
   Water     11.9            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.11            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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