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ChemSpider 2D Image | MFCD02081234 | C18H22O3

MFCD02081234

  • Molecular FormulaC18H22O3
  • Average mass286.366 Da
  • Monoisotopic mass286.156891 Da
  • ChemSpider ID1696579

More details:

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

1-BUTOXY-3-METHYL-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-6-ONE
1-Butoxy-3-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
1-Butoxy-3-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
1-Butoxy-3-méthyl-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 1-butoxy-7,8,9,10-tetrahydro-3-methyl- [ACD/Index Name]
MFCD02081234
1-butoxy-3-methyl-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-6-one
1-butoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
1-Butoxy-3-methyl-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
307550-43-2 [RN]

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

BIM-0032863.P001 [DBID]
CBMicro_032951 [DBID]
ChemDiv1_022320 [DBID]
ZINC02954638 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 466.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 200.8±23.3 °C
Index of Refraction: 1.563
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3688.29
ACD/KOC (pH 5.5): 12437.33
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3688.29
ACD/KOC (pH 7.4): 12437.33
Polar Surface Area: 36 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 250.2±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  0.4967
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -4.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0804
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8719  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9412  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6846
   Biowin6 (MITI Non-Linear Model):   0.6961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1761
 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):  0.00038 Pa (2.85E-006 mm Hg)
  Log Koa (Koawin est  ): 9.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00789 
       Octanol/air (Koa) model:  0.000514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  0.0395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.0372 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 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): 0.304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8301
      Log Koc:  3.919 

 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 = 3.332 (BCF = 2149)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      489.8  hours   (20.41 days)
    Half-Life from Model Lake :       5485  hours   (228.5 days)

 Removal In Wastewater Treatment:
    Total removal:              83.99  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.00194         0.0254       1000       
   Water     15.6            360          1000       
   Soil      54.9            720          1000       
   Sediment  29.5            3.24e+003    0          
     Persistence Time: 631 hr

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