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Search term: ZCDCGUYMOOCLSZ-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | MFCD02215591 | C13H12O3

MFCD02215591

  • Molecular FormulaC13H12O3
  • Average mass216.233 Da
  • Monoisotopic mass216.078644 Da
  • ChemSpider ID1490401

More details:






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

2H-1-Benzopyran-2-one, 4-methyl-6-(2-propen-1-yloxy)- [ACD/Index Name]
6-(Allyloxy)-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-(Allyloxy)-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
6-(Allyloxy)-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
MFCD02215591
4-methyl-6-(prop-2-en-1-yloxy)-2H-chromen-2-one
4-methyl-6-prop-2-enoxychromen-2-one
4-methyl-6-prop-2-enyloxychromen-2-one
6-Allyloxy-4-methylcoumarin
6-Allyloxy-4-methylcoumarin, 98%
More...

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

BIM-0006110.P001 [DBID]
CBMicro_006291 [DBID]
ChemDiv2_000960 [DBID]
MLS000686556 [DBID]
SMR000268209 [DBID]
ZINC02334305 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 374.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 157.1±22.5 °C
Index of Refraction: 1.556
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.24
ACD/KOC (pH 5.5): 859.67
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.24
ACD/KOC (pH 7.4): 859.67
Polar Surface Area: 36 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 187.2±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  101.4
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.927 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 :   8.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.714E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -4.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9507
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8034  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8418  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7070
   Biowin6 (MITI Non-Linear Model):   0.7262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5520
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 7.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  6.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.000554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3982 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.658 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.852 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  585
      Log Koc:  2.767 

 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 = 1.600 (BCF = 39.8)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1019  hours   (42.47 days)
    Half-Life from Model Lake : 1.124E+004  hours   (468.4 days)

 Removal In Wastewater Treatment:
    Total removal:               5.65  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.123           1.19         1000       
   Water     25.5            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.419           3.24e+003    0          
     Persistence Time: 456 hr




                    

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