Found 2153 results

Search term: MF = 'C_{25}H_{24}N_{2}O_{2}'

ChemSpider 2D Image | N-[3-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-4-(2-methyl-2-propanyl)benzamide | C25H24N2O2

N-[3-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC25H24N2O2
  • Average mass384.470 Da
  • Monoisotopic mass384.183777 Da
  • ChemSpider ID2005343

More details:






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

Benzamide, N-[3-(2-benzoxazolyl)-2-methylphenyl]-4-(1,1-dimethylethyl)- [ACD/Index Name]
N-[3-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-[3-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-[3-(1,3-Benzoxazol-2-yl)-2-méthylphényl]-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
446057-83-6 [RN]
N-(3-Benzooxazol-2-yl-2-methyl-phenyl)-4-tert-butyl-benzamide
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-tert-butylbenzamide

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

ZINC03770799 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.8±28.7 °C
Index of Refraction: 1.634
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21326.00
ACD/KOC (pH 5.5): 43673.34
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21326.52
ACD/KOC (pH 7.4): 43674.39
Polar Surface Area: 55 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 326.7±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-013  (Modified Grain method)
    Subcooled liquid VP: 2.55E-010 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):  0.02439
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -11.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6454
   Biowin2 (Non-Linear Model)     :   0.2879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0083  (months      )
   Biowin4 (Primary Survey Model) :   3.2765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1044
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7262
 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):  3.4E-008 Pa (2.55E-010 mm Hg)
  Log Koa (Koawin est  ): 17.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.2 
       Octanol/air (Koa) model:  2.12E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6313 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.946E+005
      Log Koc:  5.998 

 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 = 3.984 (BCF = 9633)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.367E+010  hours   (1.403E+009 days)
    Half-Life from Model Lake : 3.673E+011  hours   (1.53E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.000505        5.51         1000       
   Water     2.22            1.44e+003    1000       
   Soil      49              2.88e+003    1000       
   Sediment  48.7            1.3e+004     0          
     Persistence Time: 5.34e+003 hr




                    

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