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Search term: MF = 'C_{20}H_{18}N_{2}O_{3}'
ChemSpider 2D Image | Chromen-2-one, 3-(4-phenylpiperazine-1-carbonyl)- | C20H18N2O3

Chromen-2-one, 3-(4-phenylpiperazine-1-carbonyl)-

  • Molecular FormulaC20H18N2O3
  • Average mass334.368 Da
  • Monoisotopic mass334.131744 Da
  • ChemSpider ID618998

More details:

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

2H-1-Benzopyran-2-one, 3-[(4-phenyl-1-piperazinyl)carbonyl]- [ACD/Index Name]
3-[(4-Phenyl-1-piperazinyl)carbonyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-[(4-Phenyl-1-piperazinyl)carbonyl]-2H-chromen-2-one [ACD/IUPAC Name]
3-[(4-Phényl-1-pipérazinyl)carbonyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
Chromen-2-one, 3-(4-phenylpiperazine-1-carbonyl)-
3-(4-Phenylpiperazin-1-carbonyl)coumarin
3-(4-phenylpiperazine-1-carbonyl)-2H-chromen-2-one
3-(4-phenylpiperazine-1-carbonyl)chromen-2-one
3-(4-Phenyl-piperazine-1-carbonyl)-chromen-2-one
3-[(4-phenylpiperazin-1-yl)carbonyl]-2H-chromen-2-one
More...

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

A2940/0123803 [DBID]
BIM-0029313.P001 [DBID]
CBMicro_029395 [DBID]
ZINC00099797 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 604.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.6±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.50
ACD/KOC (pH 5.5): 401.46
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.61
ACD/KOC (pH 7.4): 402.93
Polar Surface Area: 50 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 255.2±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  160.3
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  447.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.426E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -13.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8955
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2620
   Biowin6 (MITI Non-Linear Model):   0.0705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8291
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 15.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.8790 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5337
      Log Koc:  3.727 

 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 = 0.816 (BCF = 6.54)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.911E+011  hours   (2.046E+010 days)
    Half-Life from Model Lake : 5.358E+012  hours   (2.232E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.55e-006       1.14         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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