ChemSpider 2D Image | N-[4-Chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]acetamide | C15H10Cl2N2O2

N-[4-Chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]acetamide

  • Molecular FormulaC15H10Cl2N2O2
  • Average mass321.158 Da
  • Monoisotopic mass320.011932 Da
  • ChemSpider ID740515

More details:

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

Acetamide, N-[4-chloro-3-(5-chloro-2-benzoxazolyl)phenyl]- [ACD/Index Name]
N-[4-Chlor-3-(5-chlor-1,3-benzoxazol-2-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-Chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-Chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phényl]acétamide [French] [ACD/IUPAC Name]
N-[4-chloro-3-(5-chlorobenzoxazol-2-yl)phenyl]acetamide

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

BIM-0033871.P001 [DBID]
CBMicro_033872 [DBID]
ChemDiv2_000663 [DBID]
ZINC00381215 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 508.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.4±30.1 °C
Index of Refraction: 1.673
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 522.78
ACD/KOC (pH 5.5): 3071.68
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 522.78
ACD/KOC (pH 7.4): 3071.68
Polar Surface Area: 55 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 221.8±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.13E-008 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):  4.494
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.065E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -11.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4400
   Biowin2 (Non-Linear Model)     :   0.0526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0220  (months      )
   Biowin4 (Primary Survey Model) :   3.2591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0546
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1885
 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):  4.17E-006 Pa (3.13E-008 mm Hg)
  Log Koa (Koawin est  ): 15.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  1.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0612 E-12 cm3/molecule-sec
      Half-Life =     1.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.321E+004
      Log Koc:  4.366 

 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 = 2.286 (BCF = 193.3)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.16E+010  hours   (1.317E+009 days)
    Half-Life from Model Lake : 3.448E+011  hours   (1.437E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       6.31e-006       25.5         1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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