ChemSpider 2D Image | columbianadin | C19H20O5

columbianadin

  • Molecular FormulaC19H20O5
  • Average mass328.359 Da
  • Monoisotopic mass328.131073 Da
  • ChemSpider ID4940895

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2Z)-2-Méthyl-2-buténoate de 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromén-8-yl]-2-propanyle [French] [ACD/IUPAC Name]
2-[(8S)-2-Oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl]-2-propanyl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
2-[(8S)-2-Oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl]-2-propanyl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-[(8S)-2-Oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate
2-Butenoic acid, 2-methyl-, 1-[(8S)-8,9-dihydro-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl]-1-methylethyl ester, (2Z)- [ACD/Index Name]
5058-13-9 [RN]
columbianadin
(2Z)-2-methyl-2-butenoic acid, 1-[(8S)-8,9-dihydro-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl]-1-methylethyl ester
(S)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl (Z)-2-methylbut-2-enoate
[5058-13-9] [RN]
More...

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

AIDS071122 [DBID]
AIDS-071122 [DBID]
MLS000574825 [DBID]
SMR000156217 [DBID]
  • Miscellaneous

    • Chemical Class:

      An <locant>alpha</locant>,<locant>beta</locant>-unsaturated carboxylic ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of 2-[(8<stereo>S</stereo>)-2-o xo-8,9-dihydro-2<element>H</element>-furo[2,3-<ital>h</ital>][1]benzopyran-8-yl]propan-2-ol. ChEBI CHEBI:132624
      An alpha,beta-unsaturated carboxylic ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of 2-[(8S)-2-o; xo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]p ropan-2-ol. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132624
      An alpha,beta-unsaturated carboxylic ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]pro pan-2-ol. ChEBI CHEBI:132624

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 482.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 212.7±28.8 °C
Index of Refraction: 1.569
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 304.31
ACD/KOC (pH 5.5): 2085.25
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 304.31
ACD/KOC (pH 7.4): 2085.25
Polar Surface Area: 62 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 266.4±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 6.23E-007 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):  2.284
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.897E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9422
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6790
   Biowin6 (MITI Non-Linear Model):   0.4525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2115
 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):  8.31E-005 Pa (6.23E-007 mm Hg)
  Log Koa (Koawin est  ): 11.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.0617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.566 
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  0.831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8979 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.493750 E-17 cm3/molecule-sec
      Half-Life =     0.121 Days (at 7E11 mol/cm3)
      Half-Life =      2.897 Hrs
   Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2389
      Log Koc:  3.378 

 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 = 2.513 (BCF = 325.6)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.368E+005  hours   (3.07E+004 days)
    Half-Life from Model Lake : 8.038E+006  hours   (3.349E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.0188          1.52         1000       
   Water     12.4            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  4.36            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement