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Search term: 126522-01-8 (Found by approved synonym)
ChemSpider 2D Image | MFCD08191336 | C13H10O3S

MFCD08191336

  • Molecular FormulaC13H10O3S
  • Average mass246.282 Da
  • Monoisotopic mass246.035065 Da
  • ChemSpider ID2825062

More details:

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

126522-01-8 [RN]
4H-Thieno[3,2-c][1]benzopyran-2-carboxylic acid, methyl ester [ACD/Index Name]
4H-Thiéno[3,2-c]chromène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4H-[1]-benzopyrano[4,3-b]thiophene-2-carboxylate
Methyl 4H-thieno[3,2-c]chromene-2-carboxylate [ACD/IUPAC Name]
Methyl-4H-thieno[3,2-c]chromen-2-carboxylat [German] [ACD/IUPAC Name]
MFCD08191336
METHYL 4H-(1)-BENZOPYRANO(4 3-B)THIOPHE
METHYL 4H-(1)-BENZOPYRANO(4 3-B)THIOPHE&
methyl4h-[1]-benzopyrano[4,3-b]thiophene-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

560898_ALDRICH [DBID]
ChemDiv3_007587 [DBID]
MLS000116102 [DBID]
SMR000093086 [DBID]
UPCMLD-DP156:001 [DBID]
ZINC03645794 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 435.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.2±27.3 °C
    Index of Refraction: 1.629
    Molar Refractivity: 65.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 325.00
    ACD/KOC (pH 5.5): 2185.82
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 325.00
    ACD/KOC (pH 7.4): 2185.82
    Polar Surface Area: 64 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 53.7±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-006  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  2.235
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.002E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -5.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9364
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7985  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5042
   Biowin6 (MITI Non-Linear Model):   0.4207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6219
 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):  0.00573 Pa (4.3E-005 mm Hg)
  Log Koa (Koawin est  ): 9.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000523 
       Octanol/air (Koa) model:  0.000527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0185 
       Mackay model           :  0.0402 
       Octanol/air (Koa) model:  0.0405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0192 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1204
      Log Koc:  3.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.947 (BCF = 88.42)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.926E+004  hours   (1219 days)
    Half-Life from Model Lake : 3.194E+005  hours   (1.331E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.147           10.3         1000       
   Water     14.1            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.884           8.1e+003     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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