Found 1 result

Search term: DUECABXXAMFFBH-CYBMUJFWSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | (2S)-2-Isopropenyl-2,3-dihydro-7H-[1,4]dioxino[2,3-g]chromen-7-one | C14H12O4

(2S)-2-Isopropenyl-2,3-dihydro-7H-[1,4]dioxino[2,3-g]chromen-7-one

  • Molecular FormulaC14H12O4
  • Average mass244.243 Da
  • Monoisotopic mass244.073563 Da
  • ChemSpider ID5140747
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-(1-methylethenyl)-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one
(2S)-2-Isopropenyl-2,3-dihydro-7H-[1,4]dioxino[2,3-g]chromen-7-on [German] [ACD/IUPAC Name]
(2S)-2-Isopropenyl-2,3-dihydro-7H-[1,4]dioxino[2,3-g]chromen-7-one [ACD/IUPAC Name]
(2S)-2-Isopropényl-2,3-dihydro-7H-[1,4]dioxino[2,3-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Pyrano[2,3-g]-1,4-benzodioxin-7-one, 2,3-dihydro-2-(1-methylethenyl)-, (2S)- [ACD/Index Name]
(S)-2,3-Dihydro-2-(1-methylethenyl)-7H-pyrano[2,3-g]-1,4-benzodioxin-7-one
16167-05-8 [RN]
OBLIQUIN

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

DivK1c_006274 [DBID]
KBio1_001218 [DBID]
KBio2_001075 [DBID]
KBio2_003643 [DBID]
KBio2_006211 [DBID]
KBio3_000760 [DBID]
KBioGR_001704 [DBID]
KBioSS_001075 [DBID]
SDCCGMLS-0066301.P001 [DBID]
SPBio_000415 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 399.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 179.7±27.9 °C
Index of Refraction: 1.582
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.89
ACD/KOC (pH 5.5): 651.37
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.89
ACD/KOC (pH 7.4): 651.37
Polar Surface Area: 45 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 191.5±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-006  (Modified Grain method)
    Subcooled liquid VP: 1.96E-005 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):  88.03
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.565 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 :   2.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.864E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -6.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0693
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8785  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7935
   Biowin6 (MITI Non-Linear Model):   0.7402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7189
 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):  0.00261 Pa (1.96E-005 mm Hg)
  Log Koa (Koawin est  ): 8.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.000206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0398 
       Mackay model           :  0.0841 
       Octanol/air (Koa) model:  0.0162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.4156 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.253 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.6
      Log Koc:  2.618 

 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 = 1.519 (BCF = 33.04)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.141E+004  hours   (1725 days)
    Half-Life from Model Lake : 4.518E+005  hours   (1.883E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.0595          1.93         1000       
   Water     17.9            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.313           8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement