ChemSpider 2D Image | 5-Chloro-1,3-benzodioxol-4-amine | C7H6ClNO2


  • Molecular FormulaC7H6ClNO2
  • Average mass171.581 Da
  • Monoisotopic mass171.008713 Da
  • ChemSpider ID9542170

More details:

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

1,3-Benzodioxol-4-amine, 5-chloro- [ACD/Index Name]
379228-45-2 [RN]
5-Chlor-1,3-benzodioxol-4-amin [German] [ACD/IUPAC Name]
5-Chloro-1,3-benzodioxol-4-amine [ACD/IUPAC Name]
5-Chloro-1,3-benzodioxol-4-amine [French] [ACD/IUPAC Name]
[379228-45-2] [RN]
5-Chloro-1,3-Benzodioxol-4-Amine (en)5-Chlorobenzo[1,3]dioxol-4-Ylamine (en)

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 275.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.4±3.0 kJ/mol
    Flash Point: 120.2±27.3 °C
    Index of Refraction: 1.643
    Molar Refractivity: 41.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.09
    ACD/KOC (pH 5.5): 254.27
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.10
    ACD/KOC (pH 7.4): 254.39
    Polar Surface Area: 44 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 114.8±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) =  -0.25
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  259.51  (Adapted Stein & Brown method)
        Melting Pt (deg C):  65.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00682  (Modified Grain method)
        Subcooled liquid VP: 0.0163 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):  1e+006
           log Kow used: -0.25 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Halides
           Vinyl/Allyl Ethers
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.09E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.540E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.25  (KowWin est)
      Log Kaw used:  -5.351  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.101
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0136
       Biowin2 (Non-Linear Model)     :   0.0009
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6539  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5234  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2711
       Biowin6 (MITI Non-Linear Model):   0.0365
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2172
     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):  2.17 Pa (0.0163 mm Hg)
      Log Koa (Koawin est  ): 5.101
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.38E-006 
           Octanol/air (Koa) model:  3.1E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.99E-005 
           Mackay model           :  0.00011 
           Octanol/air (Koa) model:  2.48E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 181.1696 E-12 cm3/molecule-sec
          Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.708 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     4.490830 E-17 cm3/molecule-sec
          Half-Life =     0.255 Days (at 7E11 mol/cm3)
          Half-Life =      6.124 Hrs
       Fraction sorbed to airborne particulates (phi): 8.01E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
     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: -0.25 (estimated)
     Volatilization from Water:
        Henry LC:  1.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       7037  hours   (293.2 days)
        Half-Life from Model Lake : 7.688E+004  hours   (3203 days)
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0995          1.15         1000       
       Water     54.1            900          1000       
       Soil      45.7            1.8e+003     1000       
       Sediment  0.104           8.1e+003     0          
         Persistence Time: 574 hr

    Click to predict properties on the Chemicalize site