ChemSpider 2D Image | aminorex | C9H10N2O

aminorex

  • Molecular FormulaC9H10N2O
  • Average mass162.189 Da
  • Monoisotopic mass162.079315 Da
  • ChemSpider ID15767

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Featured data source



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

2207-50-3 [RN]
2-Oxazolamine, 4,5-dihydro-5-phenyl- [ACD/Index Name]
2SH16612I9
4,5-Dihydro-5-phenyl-2-oxazolamine
5-phenyl-2-imino-4-oxazolidine
5-Phenyl-4,5-dihydro-1,3-oxazol-2-amin [German] [ACD/IUPAC Name]
5-Phenyl-4,5-dihydro-1,3-oxazol-2-amine [ACD/IUPAC Name]
5-Phényl-4,5-dihydro-1,3-oxazol-2-amine [French] [ACD/IUPAC Name]
aminorex [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1652 [DBID]
20T8002E6P [DBID]
D02909 [DBID]
DEA No. 1585 [DBID]
DivK1c_006935 [DBID]
KBio1_001879 [DBID]
McN 742 [DBID]
McN-742 [DBID]
N877057XBT [DBID]
NSC 66952 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 291.8±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 130.3±28.2 °C
Index of Refraction: 1.624
Molar Refractivity: 45.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.27
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.58
Polar Surface Area: 48 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 128.3±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000408  (Modified Grain method)
    MP  (exp database):  137 deg C
    Subcooled liquid VP: 0.00547 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):  7032
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -8.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7984
   Biowin2 (Non-Linear Model)     :   0.9245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2807
   Biowin6 (MITI Non-Linear Model):   0.2579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4902
 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):  0.729 Pa (0.00547 mm Hg)
  Log Koa (Koawin est  ): 9.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-006 
       Octanol/air (Koa) model:  0.000407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000149 
       Mackay model           :  0.000329 
       Octanol/air (Koa) model:  0.0316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6769 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.4
      Log Koc:  2.351 

 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 = 0.182 (BCF = 1.52)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.585E+006  hours   (1.494E+005 days)
    Half-Life from Model Lake : 3.911E+007  hours   (1.629E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00456         7.2          1000       
   Water     33.3            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr




                    

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