ChemSpider 2D Image | AZEPEXOLE | C9H15N3O

AZEPEXOLE

  • Molecular FormulaC9H15N3O
  • Average mass181.235 Da
  • Monoisotopic mass181.121506 Da
  • ChemSpider ID2190

More details:

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

2-Amino-6-ethyl-5,6,7,8-tetrahydro-4H-oxazolo[4,5-d]azepine
36067-73-9 [RN]
4H-Oxazolo[4,5-d]azepin-2-amine, 6-ethyl-5,6,7,8-tetrahydro- [ACD/Index Name]
6-Ethyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepin-2-amin [German] [ACD/IUPAC Name]
6-Ethyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepin-2-amine [ACD/IUPAC Name]
6-Éthyl-5,6,7,8-tétrahydro-4H-[1,3]oxazolo[4,5-d]azépin-2-amine [French] [ACD/IUPAC Name]
6-ethyl-5,6,7,8-tetrahydro-4h-oxazolo[4,5-d]azepin-2-amine
AZEPEXOLE
(6-ethyl-4,5,7,8-tetrahydrooxazolo[5,4-d]azepin-2-yl)amine
2-Amino-6-ethyl-5,6,7,8-tetrahydro-4H-oxazolo(4,5-d)azepine
More...

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

4338 [DBID]
DGB112538O [DBID]
BHT-933 [DBID]
Lopac0_000177 [DBID]
Lopac-B-161 [DBID]
NCGC00015131-01 [DBID]
NSC310831 [DBID]
PDSP1_000180 [DBID]
PDSP1_000622 [DBID]
PDSP2_000179 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 330.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 153.9±25.7 °C
Index of Refraction: 1.541
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.10
Polar Surface Area: 55 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 160.9±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000486  (Modified Grain method)
    Subcooled liquid VP: 0.00283 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):  4.251e+004
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.726E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -8.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4560
   Biowin2 (Non-Linear Model)     :   0.1433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2169
   Biowin6 (MITI Non-Linear Model):   0.1042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7724
 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):  0.377 Pa (0.00283 mm Hg)
  Log Koa (Koawin est  ): 9.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-006 
       Octanol/air (Koa) model:  0.00031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000287 
       Mackay model           :  0.000636 
       Octanol/air (Koa) model:  0.0242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3192 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968750 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Fraction sorbed to airborne particulates (phi): 0.000461 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.93
      Log Koc:  1.991 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.091E+007  hours   (1.288E+006 days)
    Half-Life from Model Lake : 3.372E+008  hours   (1.405E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00035         0.466        1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 978 hr

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