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ChemSpider 2D Image | 7-[(2,5-Dimethylbenzyl)oxy]-2H-chromen-2-one | C18H16O3

7-[(2,5-Dimethylbenzyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC18H16O3
  • Average mass280.318 Da
  • Monoisotopic mass280.109955 Da
  • ChemSpider ID611360

More details:

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

2H-1-Benzopyran-2-one, 7-[(2,5-dimethylphenyl)methoxy]- [ACD/Index Name]
7-[(2,5-Dimethylbenzyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-[(2,5-Dimethylbenzyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
7-[(2,5-Diméthylbenzyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
307546-39-0 [RN]
7-(2,5-Dimethyl-benzyloxy)-chromen-2-one
7-[(2,5-dimethylphenyl)methoxy]-2H-chromen-2-one
7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD02079583

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

BIM-0001644.P001 [DBID]
CBMicro_001605 [DBID]
ZINC00082459 [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: 465.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 199.8±23.3 °C
    Index of Refraction: 1.604
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1257.93
    ACD/KOC (pH 5.5): 5758.81
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1257.93
    ACD/KOC (pH 7.4): 5758.81
    Polar Surface Area: 36 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 234.4±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  40.38
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6588 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.655E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -4.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5502
   Biowin2 (Non-Linear Model)     :   0.6969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3062
   Biowin6 (MITI Non-Linear Model):   0.0966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6541
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 7.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  2.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.000235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.8176 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 Hrs
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1626
      Log Koc:  3.211 

 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 = 1.641 (BCF = 43.78)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      439.3  hours   (18.31 days)
    Half-Life from Model Lake :       4933  hours   (205.5 days)

 Removal In Wastewater Treatment:
    Total removal:               6.16  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.91  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0403          0.852        1000       
   Water     19.3            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.48            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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