Found 1 result

Search term: 1583-59-1 (Found by approved synonym)
ChemSpider 2D Image | 2,2-Difluoro-1,3-benzodioxole | C7H4F2O2

2,2-Difluoro-1,3-benzodioxole

  • Molecular FormulaC7H4F2O2
  • Average mass158.102 Da
  • Monoisotopic mass158.017929 Da
  • ChemSpider ID66717

More details:

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

1,3-Benzodioxole, 2,2-difluoro- [ACD/Index Name]
1583-59-1 [RN]
2,2-Difluor-1,3-benzodioxol [German] [ACD/IUPAC Name]
2,2-Difluoro-1,3-benzodioxole [ACD/IUPAC Name]
2,2-Difluoro-1,3-benzodioxole [French] [ACD/IUPAC Name]
2,2-difluoro-2H-1,3-benzodioxole
2,2-difluorobenzo[d][1,3]dioxole
216-431-4 [EINECS]
MFCD00236217 [MDL number]
[1583-59-1] [RN]
More...

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

CCRIS 4693 [DBID]
ZINC00157363 [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: 125.1±40.0 °C at 760 mmHg
Vapour Pressure: 15.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 35.1±23.2 °C
Index of Refraction: 1.509
Molar Refractivity: 33.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.89
ACD/KOC (pH 5.5): 451.55
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.89
ACD/KOC (pH 7.4): 451.55
Polar Surface Area: 18 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 34.1±5.0 dyne/cm
Molar Volume: 110.7±5.0 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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  55.46
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.014E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -2.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7522
   Biowin2 (Non-Linear Model)     :   0.9717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7675
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4762
 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):  129 Pa (0.969 mm Hg)
  Log Koa (Koawin est  ): 6.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-008 
       Octanol/air (Koa) model:  1.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.39E-007 
       Mackay model           :  1.86E-006 
       Octanol/air (Koa) model:  8.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6012 E-12 cm3/molecule-sec
      Half-Life =     0.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.35E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.5
      Log Koc:  2.088 

 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 = 2.095 (BCF = 124.5)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.97  hours   (1.29 days)
    Half-Life from Model Lake :      443.3  hours   (18.47 days)

 Removal In Wastewater Treatment:
    Total removal:              17.38  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.03  percent
    Total to Air:                1.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.594           13.8         1000       
   Water     16.3            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement