ChemSpider 2D Image | 3-Chloroacridine | C13H8ClN

3-Chloroacridine

  • Molecular FormulaC13H8ClN
  • Average mass213.662 Da
  • Monoisotopic mass213.034531 Da
  • ChemSpider ID131211

More details:

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

3-Chloracridin [German] [ACD/IUPAC Name]
3-Chloroacridine [ACD/IUPAC Name]
3-Chloroacridine [French] [ACD/IUPAC Name]
Acridine, 3-chloro- [ACD/Index Name]
3-Chloro-acridine
3-CHLOROACRIDINE|3-CHLOROACRIDINE
59304-30-2 [RN]
AC1L3XY8
ACRIDINE,3-CHLORO-
AG-G-11139
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 379.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 215.2±6.0 °C
    Index of Refraction: 1.729
    Molar Refractivity: 64.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 853.26
    ACD/KOC (pH 5.5): 4130.67
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1030.70
    ACD/KOC (pH 7.4): 4989.67
    Polar Surface Area: 13 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 162.8±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000116 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):  1.191
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.659 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-008  atm-m3/mole
   Group Method:   3.38E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.564E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -5.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4634
   Biowin2 (Non-Linear Model)     :   0.1150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1484
   Biowin6 (MITI Non-Linear Model):   0.0521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3296
 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):  0.0155 Pa (0.000116 mm Hg)
  Log Koa (Koawin est  ): 9.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  0.0011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00696 
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.0808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3451 E-12 cm3/molecule-sec
      Half-Life =     0.553 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.304E+004
      Log Koc:  4.519 

 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 = 2.352 (BCF = 224.7)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2534  hours   (105.6 days)
    Half-Life from Model Lake : 2.776E+004  hours   (1157 days)

 Removal In Wastewater Treatment:
    Total removal:              28.28  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.4             13.3         1000       
   Water     16.1            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  3.46            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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