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Search term: 105799-70-0 (Found by approved synonym)
ChemSpider 2D Image | MFCD03070538 | C14H11FO3S

MFCD03070538

  • Molecular FormulaC14H11FO3S
  • Average mass278.299 Da
  • Monoisotopic mass278.041290 Da
  • ChemSpider ID3764868

More details:

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

105799-70-0 [RN]
4H-Thieno[3,2-c][1]benzopyran-2-carboxylic acid, 8-fluoro-, ethyl ester [ACD/Index Name]
8-Fluoro-4H-thiéno[3,2-c]chromène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 8-fluoro-4H-[1]-benzopyrano[4,3-b]thiophene-2-carboxylate
Ethyl 8-fluoro-4H-thieno[3,2-c]chromene-2-carboxylate [ACD/IUPAC Name]
Ethyl-8-fluor-4H-thieno[3,2-c]chromen-2-carboxylat [German] [ACD/IUPAC Name]
MFCD03070538
ETHYL 8-FLUORO-4H-(1)-BENZOPYRANO(4 3-B
ETHYL 8-FLUORO-4H-(1)-BENZOPYRANO(4 3-B&
Ethyl 8-fluoro-4H-thieno[3,2-c][1]benzopyran-2-carboxylate

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

555738_ALDRICH [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 444.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.7±28.7 °C
Index of Refraction: 1.600
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 647.13
ACD/KOC (pH 5.5): 3578.56
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 647.13
ACD/KOC (pH 7.4): 3578.56
Polar Surface Area: 64 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 205.2±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-006  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.379
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -5.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1112
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7658  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4675
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7433
 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):  0.00349 Pa (2.62E-005 mm Hg)
  Log Koa (Koawin est  ): 9.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000859 
       Octanol/air (Koa) model:  0.00167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0301 
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9135 E-12 cm3/molecule-sec
      Half-Life =     0.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3595
      Log Koc:  3.556 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.479 (BCF = 301.3)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.01E+004  hours   (837.5 days)
    Half-Life from Model Lake : 2.194E+005  hours   (9142 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.211           16.1         1000       
   Water     13              900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  4.15            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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