ChemSpider 2D Image | 4,4',6-Trimethylangelicin | C14H12O3

4,4',6-Trimethylangelicin

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID96898

More details:

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

2H-Furo[2,3-h]-1-benzopyran-2-one, 4,6,9-trimethyl- [ACD/Index Name]
4,4',6-Trimethylangelicin
4,6,9-Trimethyl-2H-furo[2,3-h]-1-benzopyran-2-one
4,6,9-Trimethyl-2H-furo[2,3-h]chromen-2-on [German] [ACD/IUPAC Name]
4,6,9-Trimethyl-2H-furo[2,3-h]chromen-2-one [ACD/IUPAC Name]
4,6,9-Triméthyl-2H-furo[2,3-h]chromén-2-one [French] [ACD/IUPAC Name]
90370-29-9 [RN]
2H-Furo(2,3-h)(1)benzopyran-2-one, 4,6,9-trimethyl, plus ultraviolet A radiation
2H-Furo(2,3-h)-1-benzopyran-2-one, 4,6,9-trimethyl-
4,4,6-Trimethylangelicin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T2MYR3390L [DBID]
BRN 4467945 [DBID]
CCRIS 4277 [DBID]
UNII:T2MYR3390L [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: 397.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.0±24.6 °C
Index of Refraction: 1.613
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.96
ACD/KOC (pH 5.5): 1426.03
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.96
ACD/KOC (pH 7.4): 1426.03
Polar Surface Area: 39 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 184.5±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-006  (Modified Grain method)
    Subcooled liquid VP: 5.91E-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):  92.99
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.022E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -3.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8677
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4397
   Biowin6 (MITI Non-Linear Model):   0.2508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2345
 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):  0.00788 Pa (5.91E-005 mm Hg)
  Log Koa (Koawin est  ): 6.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000381 
       Octanol/air (Koa) model:  5.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  4.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.7958 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    76.830002 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.479 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2462
      Log Koc:  3.391 

 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 = 1.576 (BCF = 37.67)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      93.97  hours   (3.915 days)
    Half-Life from Model Lake :       1152  hours   (47.99 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.23  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0298          0.268        1000       
   Water     25.2            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.392           3.24e+003    0          
     Persistence Time: 449 hr

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