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Search term: MF = 'C_{19}H_{24}O_{3}'

ChemSpider 2D Image | MFCD02222185 | C19H24O3

MFCD02222185

  • Molecular FormulaC19H24O3
  • Average mass300.392 Da
  • Monoisotopic mass300.172546 Da
  • ChemSpider ID1308549

More details:






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

3-BUTOXY-2-ETHYL-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-6-ONE
3-Butoxy-2-ethyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-Butoxy-2-ethyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-Butoxy-2-éthyl-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 3-butoxy-2-ethyl-7,8,9,10-tetrahydro- [ACD/Index Name]
MFCD02222185
3-butoxy-2-ethyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
3-butoxy-2-ethyl-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-6-one
3-butoxy-2-ethyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
405916-62-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01902694 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 198.6±23.3 °C
Index of Refraction: 1.558
Molar Refractivity: 85.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6262.26
ACD/KOC (pH 5.5): 18167.35
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6262.26
ACD/KOC (pH 7.4): 18167.35
Polar Surface Area: 36 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 266.4±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-006 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):  0.1568
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -3.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0737
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8409  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9210  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5461
   Biowin6 (MITI Non-Linear Model):   0.5029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0057
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 9.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.0012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.0876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.9725 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.604E+004
      Log Koc:  4.205 

 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 = 3.710 (BCF = 5133)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        379  hours   (15.79 days)
    Half-Life from Model Lake :       4280  hours   (178.3 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00149         0.0254       1000       
   Water     9.98            360          1000       
   Soil      42.2            720          1000       
   Sediment  47.9            3.24e+003    0          
     Persistence Time: 822 hr




                    

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