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

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

  • Molecular FormulaC15H13ClN2O
  • Average mass272.729 Da
  • Monoisotopic mass272.071655 Da
  • ChemSpider ID559541

More details:

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

4-Chlor-3-(5-ethyl-1,3-benzoxazol-2-yl)anilin [German] [ACD/IUPAC Name]
4-Chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)aniline [ACD/IUPAC Name]
4-Chloro-3-(5-éthyl-1,3-benzoxazol-2-yl)aniline [French] [ACD/IUPAC Name]
4-Chloro-3-(5-ethyl-benzooxazol-2-yl)-phenylamine
Benzenamine, 4-chloro-3-(5-ethyl-2-benzoxazolyl)- [ACD/Index Name]
[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]amine
426243-36-9 [RN]
4-chloro-3-(5-ethylbenzoxazol-2-yl)phenylamine
6362-68-1 [RN]
MFCD01114831 [MDL number]
More...

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

BAS 06839667 [DBID]
EU-0074938 [DBID]
MLS000034441 [DBID]
SMR000013963 [DBID]
ZINC00172940 [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: 430.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.2±27.3 °C
Index of Refraction: 1.655
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 380.16
ACD/KOC (pH 5.5): 2443.44
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 381.22
ACD/KOC (pH 7.4): 2450.22
Polar Surface Area: 52 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 211.9±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-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):  4.15
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.817E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -9.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2562
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1801  (months      )
   Biowin4 (Primary Survey Model) :   3.1120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2567
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6179
 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  ): 13.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  5.28 
   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 =  69.7585 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.840 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    :  5.27E+004
      Log Koc:  4.722 

 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 = 2.571 (BCF = 372.6)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.787E+007  hours   (1.994E+006 days)
    Half-Life from Model Lake : 5.222E+008  hours   (2.176E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000141        3.68         1000       
   Water     8.15            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.47            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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