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Search term: MF = 'C_{13}H_{12}ClNO'
ChemSpider 2D Image | 5-Chloro-2-(3-methylphenoxy)aniline | C13H12ClNO

5-Chloro-2-(3-methylphenoxy)aniline

  • Molecular FormulaC13H12ClNO
  • Average mass233.693 Da
  • Monoisotopic mass233.060745 Da
  • ChemSpider ID2613840

More details:

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

56966-51-9 [RN]
5-Chlor-2-(3-methylphenoxy)anilin [German] [ACD/IUPAC Name]
5-Chloro-2-(3-methylphenoxy)aniline [ACD/IUPAC Name]
5-Chloro-2-(3-méthylphénoxy)aniline [French] [ACD/IUPAC Name]
Benzenamine, 5-chloro-2-(3-methylphenoxy)- [ACD/Index Name]
[56966-51-9] [RN]
5-chloro-2-(m-tolyloxy)aniline
Benzenamine,5-chloro-2-(3-methylphenoxy)-

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

MFCD04614726 [DBID]
ZINC03886702 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 158.8±25.1 °C
Index of Refraction: 1.617
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 418.49
ACD/KOC (pH 5.5): 2613.48
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 421.80
ACD/KOC (pH 7.4): 2634.16
Polar Surface Area: 35 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 190.5±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-005  (Modified Grain method)
    Subcooled liquid VP: 9.73E-005 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):  30.73
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-008  atm-m3/mole
   Group Method:   1.04E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -5.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4067
   Biowin2 (Non-Linear Model)     :   0.1967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2082  (months      )
   Biowin4 (Primary Survey Model) :   3.2454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1596
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7058
 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):  0.013 Pa (9.73E-005 mm Hg)
  Log Koa (Koawin est  ): 9.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  0.000533 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00828 
       Mackay model           :  0.0182 
       Octanol/air (Koa) model:  0.0409 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5917 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1862
      Log Koc:  3.270 

 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 = 1.983 (BCF = 96.18)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8608  hours   (358.7 days)
    Half-Life from Model Lake : 9.403E+004  hours   (3918 days)

 Removal In Wastewater Treatment:
    Total removal:              12.59  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.074           3            1000       
   Water     13.8            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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