ChemSpider 2D Image | 2-(2,2-Difluoro-1,3-benzodioxol-5-yl)ethanamine | C9H9F2NO2

2-(2,2-Difluoro-1,3-benzodioxol-5-yl)ethanamine

  • Molecular FormulaC9H9F2NO2
  • Average mass201.170 Da
  • Monoisotopic mass201.060135 Da
  • ChemSpider ID19436530

More details:

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

1,3-Benzodioxole-5-ethanamine, 2,2-difluoro- [ACD/Index Name]
2-(2,2-Difluor-1,3-benzodioxol-5-yl)ethanamin [German] [ACD/IUPAC Name]
2-(2,2-Difluoro-1,3-benzodioxol-5-yl)ethanamine [ACD/IUPAC Name]
2-(2,2-Difluoro-1,3-benzodioxol-5-yl)éthanamine [French] [ACD/IUPAC Name]
2-(2,2-difluoro-1,3-dioxaindan-5-yl)ethan-1-amine
2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)ethan-1-amine
278183-65-6 [RN]
MFCD08449119

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

Density: 1.4±0.1 g/cm3
Boiling Point: 231.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 93.7±27.3 °C
Index of Refraction: 1.538
Molar Refractivity: 45.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.29
Polar Surface Area: 44 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 146.9±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00474  (Modified Grain method)
    Subcooled liquid VP: 0.0121 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1267
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.903E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -6.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9402
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6581
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6531
 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):  1.61 Pa (0.0121 mm Hg)
  Log Koa (Koawin est  ): 9.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-006 
       Octanol/air (Koa) model:  0.0015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-005 
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  0.107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0539 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  531.2
      Log Koc:  2.725 

 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 = 1.591 (BCF = 38.95)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.22E+005  hours   (9252 days)
    Half-Life from Model Lake : 2.422E+006  hours   (1.009E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.025           4.42         1000       
   Water     13.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.294           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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