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Search term: CEBMGSOURCAPDC-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 2-(2,5-Dichlorophenyl)-1,3-benzoxazol-5-amine | C13H8Cl2N2O

2-(2,5-Dichlorophenyl)-1,3-benzoxazol-5-amine

  • Molecular FormulaC13H8Cl2N2O
  • Average mass279.121 Da
  • Monoisotopic mass278.001373 Da
  • ChemSpider ID629459

More details:






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

2-(2,5-Dichlorophenyl)-1,3-benzoxazol-5-amine [ACD/IUPAC Name]
2-(2,5-Dichlorophényl)-1,3-benzoxazol-5-amine [French] [ACD/IUPAC Name]
2-(2,5-Dichloro-phenyl)-benzooxazol-5-ylamine
2-(2,5-Dichlorphenyl)-1,3-benzoxazol-5-amin [German] [ACD/IUPAC Name]
293737-84-5 [RN]
5-Benzoxazolamine, 2-(2,5-dichlorophenyl)- [ACD/Index Name]
MFCD00579120 [MDL number]
2-(2,5-dichlorophenyl)benzo[d]oxazol-5-amine
2-(2,5-dichlorophenyl)benzoxazole-5-ylamine
5250-07-7 [RN]
More...

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

BAS 06839533 [DBID]
ZINC00123038 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 431.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.0±27.3 °C
Index of Refraction: 1.691
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 26.96
ACD/KOC (pH 5.5): 199.28
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 212.13
ACD/KOC (pH 7.4): 1568.14
Polar Surface Area: 52 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 191.0±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-008  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  8.28
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.242E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0161
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0342  (months      )
   Biowin4 (Primary Survey Model) :   3.0060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2143
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8189
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 13.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  4.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7527 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.388 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.632E+005
      Log Koc:  5.213 

 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 = 2.268 (BCF = 185.3)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.59E+007  hours   (3.996E+006 days)
    Half-Life from Model Lake : 1.046E+009  hours   (4.359E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       6.78e-005       4.78         1000       
   Water     8.68            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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