ChemSpider 2D Image | 5-(Benzylamino)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile | C18H14BrN3O2

5-(Benzylamino)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC18H14BrN3O2
  • Average mass384.227 Da
  • Monoisotopic mass383.026947 Da
  • ChemSpider ID995661

More details:






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

4-Oxazolecarbonitrile, 2-[(4-bromophenoxy)methyl]-5-[(phenylmethyl)amino]- [ACD/Index Name]
5-(Benzylamino)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-(Benzylamino)-2-[(4-bromophénoxy)méthyl]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-(Benzylamino)-2-[(4-bromphenoxy)methyl]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-[(4-bromophenoxy)methyl]-5-[benzylamino]-1,3-oxazole-4-carbonitrile
647823-52-7 [RN]

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

ZINC00934549 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 554.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.4±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 93.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.96
ACD/KOC (pH 5.5): 1919.05
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.96
ACD/KOC (pH 7.4): 1919.05
Polar Surface Area: 71 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 253.8±5.0 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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-007 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):  0.7547
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -12.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7875
   Biowin2 (Non-Linear Model)     :   0.9346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9606  (months      )
   Biowin4 (Primary Survey Model) :   3.0483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1924
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0809
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 16.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  7.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4921 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.981E+004
      Log Koc:  4.600 

 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 = 2.402 (BCF = 252.5)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.417E+011  hours   (5.904E+009 days)
    Half-Life from Model Lake : 1.546E+012  hours   (6.44E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       4.07e-007       7.44         1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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