ChemSpider 2D Image | IN00358 | C14H14O3

IN00358

  • Molecular FormulaC14H14O3
  • Average mass230.259 Da
  • Monoisotopic mass230.094299 Da
  • ChemSpider ID4478430

More details:

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

2H-1-Benzopyran-2-one, 7-hydroxy-8-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
2H-1-Benzopyran-2-one, 7-hydroxy-8-(3-methyl-2-butenyl)-
484-14-0 [RN]
7-Hydroxy-8-(3-methyl-2-buten-1-yl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Hydroxy-8-(3-methyl-2-buten-1-yl)-2H-chromen-2-one [ACD/IUPAC Name]
7-Hydroxy-8-(3-méthyl-2-butén-1-yl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one
7-Hydroxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
7X6RF2708X
IN00358
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_007807 [DBID]
NSC625328 [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: 422.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 184.1±21.5 °C
Index of Refraction: 1.595
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.36
ACD/KOC (pH 5.5): 1079.60
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 111.49
ACD/KOC (pH 7.4): 991.80
Polar Surface Area: 47 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 191.3±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-007  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  148.1
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  237.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.276E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -6.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9826
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8121  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4152
   Biowin6 (MITI Non-Linear Model):   0.2795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3963
 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):  0.000393 Pa (2.95E-006 mm Hg)
  Log Koa (Koawin est  ): 10.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00763 
       Octanol/air (Koa) model:  0.00574 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.216 
       Mackay model           :  0.379 
       Octanol/air (Koa) model:  0.315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.8955 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4059
      Log Koc:  3.608 

 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 = 1.907 (BCF = 80.69)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.457E+005  hours   (1.44E+004 days)
    Half-Life from Model Lake : 3.771E+006  hours   (1.571E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0262          0.459        1000       
   Water     21              360          1000       
   Soil      78.2            720          1000       
   Sediment  0.747           3.24e+003    0          
     Persistence Time: 566 hr

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