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

5-Chloro-1,3-benzodioxol-4-amine

  • 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]
5-chloro-2H-1,3-benzodioxol-4-amine
[379228-45-2] [RN]
1-Boc-4-(Aminomethyl)piperidine
5-CHLORO-1,3-BENZODIOXO-4-AMINE
5-Chloro-1,3-Benzodioxol-4-Amine (en)5-Chlorobenzo[1,3]dioxol-4-Ylamine (en)
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    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

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