ChemSpider 2D Image | 3,3-Difluoroazetidine | C3H5F2N

3,3-Difluoroazetidine

  • Molecular FormulaC3H5F2N
  • Average mass93.075 Da
  • Monoisotopic mass93.039009 Da
  • ChemSpider ID2039007

More details:

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

3,3-Difluorazetidin [German] [ACD/IUPAC Name]
3,3-Difluoroazetidine [ACD/IUPAC Name]
3,3-Difluoroazétidine [French] [ACD/IUPAC Name]
679431-52-8 [RN]
Azetidine, 3,3-difluoro- [ACD/Index Name]
"3,3-DIFLUOROAZETIDINE"
"3,3-DIFLUOROAZETIDINE"|"3,3-DIFLUOROAZETIDINE"
288315-03-7 [RN]
3,3-difluoro-azetidine
3,3-Difluoroazetidine hydrochloride
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 51.5±40.0 °C at 760 mmHg
Vapour Pressure: 275.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.5±3.0 kJ/mol
Flash Point: -15.1±27.3 °C
Index of Refraction: 1.374
Molar Refractivity: 17.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.08
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.64
Polar Surface Area: 12 Å2
Polarizability: 7.1±0.5 10-24cm3
Surface Tension: 19.4±5.0 dyne/cm
Molar Volume: 77.8±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  59.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  197  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1108e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-005  atm-m3/mole
   Group Method:   1.51E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.413E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -2.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6731
   Biowin2 (Non-Linear Model)     :   0.7453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8058  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6104
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4391
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.59E+004 Pa (194 mm Hg)
  Log Koa (Koawin est  ): 2.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-010 
       Octanol/air (Koa) model:  1.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.19E-009 
       Mackay model           :  9.28E-009 
       Octanol/air (Koa) model:  1.19E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0876 E-12 cm3/molecule-sec
      Half-Life =   122.160 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.73E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.25
      Log Koc:  1.815 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      38.39  hours   (1.6 days)
    Half-Life from Model Lake :      499.7  hours   (20.82 days)

 Removal In Wastewater Treatment:
    Total removal:               2.67  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.7            2.93e+003    1000       
   Water     44.2            360          1000       
   Soil      45.1            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 355 hr

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