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Search term: 35295-35-3 (Found by approved synonym)
ChemSpider 2D Image | 3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde | C9H6F4O2

3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde

  • Molecular FormulaC9H6F4O2
  • Average mass222.136 Da
  • Monoisotopic mass222.030396 Da
  • ChemSpider ID106160

More details:

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

2451729 [Beilstein]
252-496-5 [EINECS]
3-(1,1,2,2-Tetrafluorethoxy)benzaldehyd [German] [ACD/IUPAC Name]
3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde [ACD/IUPAC Name]
3-(1,1,2,2-Tétrafluoroéthoxy)benzaldéhyde [French] [ACD/IUPAC Name]
35295-35-3 [RN]
Benzaldehyde, 3-(1,1,2,2-tetrafluoroethoxy)- [ACD/Index Name]
VHR COXFFYFF [WLN]
[35295-35-3] [RN]
118803 [PubChem CID]
More...

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

341991_ALDRICH [DBID]
MFCD00039574 [DBID] [MDL number]
ZINC02168368 [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: 234.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 102.2±0.0 °C
Index of Refraction: 1.460
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.58
ACD/KOC (pH 5.5): 633.28
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.58
ACD/KOC (pH 7.4): 633.28
Polar Surface Area: 26 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 163.8±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.148  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  73.31
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.901E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -3.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8744
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7772
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2549
 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):  18.3 Pa (0.137 mm Hg)
  Log Koa (Koawin est  ): 6.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-007 
       Octanol/air (Koa) model:  4.8E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-006 
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  3.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7857 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.4
      Log Koc:  2.478 

 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 = 1.699 (BCF = 49.96)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      54.41  hours   (2.267 days)
    Half-Life from Model Lake :      718.5  hours   (29.94 days)

 Removal In Wastewater Treatment:
    Total removal:               7.68  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.68  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.431           9.24         1000       
   Water     18.1            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1e+003 hr

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