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ChemSpider 2D Image | (3S)-6-Methoxy-3-chromanecarboxylic acid | C11H12O4

(3S)-6-Methoxy-3-chromanecarboxylic acid

  • Molecular FormulaC11H12O4
  • Average mass208.211 Da
  • Monoisotopic mass208.073563 Da
  • ChemSpider ID5417179

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
(3S)-6-Methoxy-3-chromancarbonsäure [German] [ACD/IUPAC Name]
(3S)-6-Methoxy-3-chromanecarboxylic acid [ACD/IUPAC Name]
182570-28-1 [RN]
2H-1-Benzopyran-3-carboxylic acid, 3,4-dihydro-6-methoxy-, (3S)- [ACD/Index Name]
Acide (3S)-6-méthoxy-3-chromanecarboxylique [French] [ACD/IUPAC Name]
(S)-6-methoxychroman-3-carboxylic acid
[182570-28-1] [RN]
2H-1-Benzopyran-3-carboxylic acid,3,4-dihydro-6-methoxy-,(3S)-
CS-14370
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 389.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 156.0±21.4 °C
    Index of Refraction: 1.559
    Molar Refractivity: 52.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.96
    ACD/LogD (pH 7.4): -1.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 56 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 163.6±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000172 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):  1154
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1012.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-011  atm-m3/mole
   Group Method:   9.74E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.677E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -8.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0396
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9126  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0186  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6659
   Biowin6 (MITI Non-Linear Model):   0.6586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8107
 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):  0.0229 Pa (0.000172 mm Hg)
  Log Koa (Koawin est  ): 10.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0047 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9911 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.05
      Log Koc:  1.416 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.674E+005  hours   (3.614E+004 days)
    Half-Life from Model Lake : 9.463E+006  hours   (3.943E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.0174          4.14         1000       
   Water     20.7            360          1000       
   Soil      79.2            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 715 hr

    Click to predict properties on the Chemicalize site


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