ChemSpider 2D Image | 2,3-Difluoro-p-tolualdehyde | C8H6F2O

2,3-Difluoro-p-tolualdehyde

  • Molecular FormulaC8H6F2O
  • Average mass156.129 Da
  • Monoisotopic mass156.038666 Da
  • ChemSpider ID2054544

More details:

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

2,3-Difluor-4-methylbenzaldehyd [German] [ACD/IUPAC Name]
2,3-Difluoro-4-methylbenzaldehyde [ACD/IUPAC Name]
2,3-Difluoro-4-méthylbenzaldéhyde [French] [ACD/IUPAC Name]
2,3-Difluoro-p-tolualdehyde
245536-50-9 [RN]
Benzaldehyde, 2,3-difluoro-4-methyl- [ACD/Index Name]
VHR BF CF D1 [WLN]
[245536-50-9] [RN]
2 3-difluoro-4-methylbenzaldehyde
2,3 - Difluoro - 4 - methylbenzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01631644 [DBID]
ZINC02382364 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 204.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 76.1±20.1 °C
Index of Refraction: 1.513
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.82
ACD/KOC (pH 5.5): 366.48
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.82
ACD/KOC (pH 7.4): 366.48
Polar Surface Area: 17 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 125.8±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.53  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  382.5
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1697.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-005  atm-m3/mole
   Group Method:   2.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -3.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6075
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9877  (months      )
   Biowin4 (Primary Survey Model) :   3.7775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7517
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3960
 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):  64.4 Pa (0.483 mm Hg)
  Log Koa (Koawin est  ): 5.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-008 
       Octanol/air (Koa) model:  1.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-006 
       Mackay model           :  3.73E-006 
       Octanol/air (Koa) model:  1.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7227 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.7
      Log Koc:  2.169 

 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 = 1.347 (BCF = 22.23)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.336  hours
    Half-Life from Model Lake :      152.1  hours   (6.336 days)

 Removal In Wastewater Treatment:
    Total removal:              13.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.30  percent
    Total to Air:               10.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            14.5         1000       
   Water     16.9            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 808 hr

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