ChemSpider 2D Image | 3-(3-Bromophenyl)-N-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide | C13H15BrN2O2

3-(3-Bromophenyl)-N-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide

  • Molecular FormulaC13H15BrN2O2
  • Average mass311.174 Da
  • Monoisotopic mass310.031677 Da
  • ChemSpider ID2410016

More details:

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

3-(3-Bromophenyl)-N-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide [ACD/IUPAC Name]
3-(3-Bromophényl)-N-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide [French] [ACD/IUPAC Name]
3-(3-Bromphenyl)-N-isopropyl-4,5-dihydro-1,2-oxazol-5-carboxamid [German] [ACD/IUPAC Name]
5-Isoxazolecarboxamide, 3-(3-bromophenyl)-4,5-dihydro-N-(1-methylethyl)- [ACD/Index Name]
(5R)-3-(3-bromophenyl)-N-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
[3-(3-bromophenyl)(4,5-dihydroisoxazol-5-yl)]-N-(methylethyl)carboxamide
3-(3-Bromo-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid isopropylamide
3-(3-bromophenyl)-N-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
3-(3-bromophenyl)-N-isopropyl-4,5-dihydro-5-isoxazolecarboxamide
3-(3-bromophenyl)-N-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43211389 [DBID]
BAS 09529046 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.615
    Molar Refractivity: 72.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.18
    ACD/KOC (pH 5.5): 379.74
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.18
    ACD/KOC (pH 7.4): 379.74
    Polar Surface Area: 51 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 208.9±7.0 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-008  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  80.77
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.494E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -8.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6992
   Biowin2 (Non-Linear Model)     :   0.4021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0950
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5191
 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):  0.000256 Pa (1.92E-006 mm Hg)
  Log Koa (Koawin est  ): 10.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.0163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.297 
       Mackay model           :  0.484 
       Octanol/air (Koa) model:  0.566 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5664 E-12 cm3/molecule-sec
      Half-Life =     0.547 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.733E+004
      Log Koc:  4.239 

 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 = 1.208 (BCF = 16.15)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.305E+006  hours   (3.877E+005 days)
    Half-Life from Model Lake : 1.015E+008  hours   (4.229E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.00144         13.1         1000       
   Water     16.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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