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Search term: MF = 'C_{12}H_{14}BrN_{3}O'
ChemSpider 2D Image | N-{[5-(2-Bromophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-propanamine | C12H14BrN3O

N-{[5-(2-Bromophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-propanamine

  • Molecular FormulaC12H14BrN3O
  • Average mass296.163 Da
  • Monoisotopic mass295.032013 Da
  • ChemSpider ID1869679

More details:

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

1,3,4-Oxadiazole-2-methanamine, 5-(2-bromophenyl)-N-(1-methylethyl)- [ACD/Index Name]
5-(2-Bromophenyl)-N-(1-methylethyl)-1,3,4-oxadiazole-2-methanamine
790263-26-2 [RN]
N-{[5-(2-Bromophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-propanamine [ACD/IUPAC Name]
N-{[5-(2-Bromophényl)-1,3,4-oxadiazol-2-yl]méthyl}-2-propanamine [French] [ACD/IUPAC Name]
N-{[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl}-N-isopropylamine
N-{[5-(2-Bromphenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-propanamin [German] [ACD/IUPAC Name]
{[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl}(propan-2-yl)amine
MFCD06357332 [MDL number]
N-([5-(2-BROMOPHENYL)-1,3,4-OXADIAZOL-2-YL]METHYL)-N-ISOPROPYLAMINE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 388.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 188.8±30.7 °C
Index of Refraction: 1.558
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 18.79
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 15.64
ACD/KOC (pH 7.4): 237.84
Polar Surface Area: 51 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 215.2±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-007  (Modified Grain method)
    Subcooled liquid VP: 1.19E-005 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):  4820
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3153.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.770E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -8.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6500
   Biowin2 (Non-Linear Model)     :   0.1462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4331  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0416
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2993
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 10.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  0.00746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.0336 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5641
      Log Koc:  3.751 

 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 = 0.595 (BCF = 3.936)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.617E+007  hours   (1.09E+006 days)
    Half-Life from Model Lake : 2.855E+008  hours   (1.19E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000449        2.7          1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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