ChemSpider 2D Image | 5-([(DIFLUOROMETHYL)THIO]METHYL)-2-FURALDEHYDE | C7H6F2O2S

5-([(DIFLUOROMETHYL)THIO]METHYL)-2-FURALDEHYDE

  • Molecular FormulaC7H6F2O2S
  • Average mass192.183 Da
  • Monoisotopic mass192.005661 Da
  • ChemSpider ID1792706

More details:

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

2-Furancarboxaldehyde, 5-[[(difluoromethyl)thio]methyl]- [ACD/Index Name]
5-([(DIFLUOROMETHYL)THIO]METHYL)-2-FURALDEHYDE
5-{[(Difluormethyl)sulfanyl]methyl}-2-furaldehyd [German] [ACD/IUPAC Name]
5-{[(Difluoromethyl)sulfanyl]methyl}-2-furaldehyde [ACD/IUPAC Name]
5-{[(Difluorométhyl)sulfanyl]méthyl}-2-furaldéhyde [French] [ACD/IUPAC Name]
5-{[(difluoromethyl)thio]methyl}-2-furaldehyde
MFCD04624264 [MDL number]
5-{[(difluoromethyl)sulfanyl]methyl}furan-2-carbaldehyde
730992-73-1 [RN]

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

ZINC03284956 [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: 270.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 117.3±27.3 °C
Index of Refraction: 1.520
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.47
ACD/KOC (pH 5.5): 269.73
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.47
ACD/KOC (pH 7.4): 269.73
Polar Surface Area: 56 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 142.0±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0623  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1327
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2096.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -4.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9407
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7968  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7671  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4966
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5946
 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):  7.89 Pa (0.0592 mm Hg)
  Log Koa (Koawin est  ): 6.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E-007 
       Octanol/air (Koa) model:  6.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-005 
       Mackay model           :  3.04E-005 
       Octanol/air (Koa) model:  5.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1371 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  291.5
      Log Koc:  2.465 

 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 = 0.704 (BCF = 5.064)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1300  hours   (54.17 days)
    Half-Life from Model Lake :  1.43E+004  hours   (595.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.489           4.34         1000       
   Water     33.9            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 408 hr

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