ChemSpider 2D Image | 3-Chloroanilinium | C6H7ClN

3-Chloroanilinium

  • Molecular FormulaC6H7ClN
  • Average mass128.579 Da
  • Monoisotopic mass128.026154 Da
  • ChemSpider ID594433

  • Charge - Charge

More details:

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

3-Chloranilinium [German] [ACD/IUPAC Name]
3-Chloroanilinium [ACD/IUPAC Name]
3-Chloroanilinium [French] [ACD/IUPAC Name]
Benzenaminium, 3-chloro- [ACD/Index Name]

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

Density:
Boiling Point: 227.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 123.9±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.30
ACD/KOC (pH 5.5): 277.98
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.50
ACD/KOC (pH 7.4): 280.96
Polar Surface Area: 28 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.72
    Log Kow (Exper. database match) =  1.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0762  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -10.4 deg C
    BP  (exp database):  230.5 deg C
    VP  (exp database):  6.60E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2331
       log Kow used: 1.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5400 mg/L (20 deg C)
        Exper. Ref:  CHIOU,CT ET AL. (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5232.4 mg/L
    Wat Sol (Exper. database match) =  5400.00
       Exper. Ref:  CHIOU,CT ET AL. (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-006  atm-m3/mole
   Group Method:   1.86E-006  atm-m3/mole
   Exper Database: 1.31E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.487E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (exp database)
  Log Kaw used:  -4.271  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2706
   Biowin2 (Non-Linear Model)     :   0.0615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2140
   Biowin6 (MITI Non-Linear Model):   0.1070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2257
 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):  8.8 Pa (0.066 mm Hg)
  Log Koa (Koawin est  ): 6.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-007 
       Octanol/air (Koa) model:  3.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-005 
       Mackay model           :  2.73E-005 
       Octanol/air (Koa) model:  2.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7251 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.98E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.53
      Log Koc:  1.861 

 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 = 0.748 (BCF = 5.592)
       log Kow used: 1.88 (expkow database)

 Volatilization from Water:
    Henry LC:  1.31E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      505.9  hours   (21.08 days)
    Half-Life from Model Lake :       5614  hours   (233.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.221           3.39         1000       
   Water     33.7            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 755 hr

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