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Search term: MF = 'C_{23}H_{23}NO_{2}'

ChemSpider 2D Image | MFCD00718003 | C23H23NO2

MFCD00718003

  • Molecular FormulaC23H23NO2
  • Average mass345.434 Da
  • Monoisotopic mass345.172882 Da
  • ChemSpider ID2124650

More details:






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

4-(2-BUTOXY-PHENYL)-3,4-DIHYDRO-1H-BENZO(H)QUINOLIN-2-ONE
4-(2-Butoxyphenyl)-3,4-dihydrobenzo[h]chinolin-2(1H)-on [German] [ACD/IUPAC Name]
4-(2-Butoxyphényl)-3,4-dihydrobenzo[h]quinoléin-2(1H)-one [French] [ACD/IUPAC Name]
4-(2-Butoxyphenyl)-3,4-dihydrobenzo[h]quinolin-2(1H)-one [ACD/IUPAC Name]
Benzo[h]quinolin-2(1H)-one, 4-(2-butoxyphenyl)-3,4-dihydro- [ACD/Index Name]
MFCD00718003
314046-68-9 [RN]
4-(2-butoxyphenyl)-1,3,4-trihydrobenzo[h]quinolin-2-one
4-(2-butoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
4-(2-Butoxy-phenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
More...

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

AG-690/10517006 [DBID]
BAS 00416405 [DBID]
EU-0035272 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 530.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.5±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6868.90
ACD/KOC (pH 5.5): 19410.27
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6869.08
ACD/KOC (pH 7.4): 19410.78
Polar Surface Area: 38 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 300.6±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.1668
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.733E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -9.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0882
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8324  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2471
   Biowin6 (MITI Non-Linear Model):   0.0971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0288
 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):  3.11E-007 Pa (2.33E-009 mm Hg)
  Log Koa (Koawin est  ): 15.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66 
       Octanol/air (Koa) model:  440 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.2620 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.159E+005
      Log Koc:  5.962 

 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 = 3.445 (BCF = 2787)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.318E+008  hours   (1.382E+007 days)
    Half-Life from Model Lake : 3.619E+009  hours   (1.508E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.00846         2.27         1000       
   Water     6.41            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  32.4            8.1e+003     0          
     Persistence Time: 2.44e+003 hr




                    

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