ChemSpider 2D Image | 4-Chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)aniline | C15H13ClN2O

4-Chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)aniline

  • Molecular FormulaC15H13ClN2O
  • Average mass272.729 Da
  • Monoisotopic mass272.071655 Da
  • ChemSpider ID630117

More details:

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

4-Chlor-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)anilin [German] [ACD/IUPAC Name]
4-Chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)aniline [ACD/IUPAC Name]
4-Chloro-3-(5,6-diméthyl-1,3-benzoxazol-2-yl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-chloro-3-(5,6-dimethyl-2-benzoxazolyl)- [ACD/Index Name]
[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]amine
292058-52-7 [RN]
3-(5,6-dimethylbenzoxazol-2-yl)-4-chlorophenylamine
4-chloro-3-(5,6-dimethylbenzo[d]oxazol-2-yl)aniline
4-Chloro-3-(5,6-dimethyl-benzooxazol-2-yl)-phenylamine
51771-25-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13156268 [DBID]
BAS 01408980 [DBID]
BIM-0040618.P001 [DBID]
CBMicro_040388 [DBID]
ZINC00125052 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 440.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.9±28.7 °C
    Index of Refraction: 1.657
    Molar Refractivity: 77.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 411.15
    ACD/KOC (pH 5.5): 2583.52
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 412.77
    ACD/KOC (pH 7.4): 2593.73
    Polar Surface Area: 52 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 211.6±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-006 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):  3.716
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.031E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3109
   Biowin2 (Non-Linear Model)     :   0.0258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1052  (months      )
   Biowin4 (Primary Survey Model) :   3.0435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1268
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0647
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 13.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  7.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.7266 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.509E+004
      Log Koc:  4.654 

 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 = 2.615 (BCF = 411.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.755E+007  hours   (2.398E+006 days)
    Half-Life from Model Lake : 6.279E+008  hours   (2.616E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000117        3.18         1000       
   Water     8.07            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


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