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ChemSpider 2D Image | 105946 | C7H13NO2

105946

  • Molecular FormulaC7H13NO2
  • Average mass143.184 Da
  • Monoisotopic mass143.094635 Da
  • ChemSpider ID74172

More details:






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

105946
1H,3H,5H-Oxazolo(3,4-c)oxazole, 7a-ethyldihydro-
1H,3H,5H-Oxazolo(3,4-c)oxazone, 7a-ethyldihydro-
1H,3H,5H-Oxazolo[3,4-c]oxazole, 7a-ethyldihydro- [ACD/Index Name]
231-810-4 [EINECS]
5-Ethyl-1-aza-3,7-dioxabicyclo[3.3.0]octane
5-Ethyl-3,7-dioxa-1-azabicyclo[3.3.0]octane
7747-35-5 [RN]
7a-Ethyldihydro-1H,3H,5H-oxazolo(3,4-c)oxazole
7a-Ethyldihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol [German] [ACD/IUPAC Name]
More...

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

20E75SVO7A [DBID]
UNII-20E75SVO7A [DBID]
417793_ALDRICH [DBID]
UNII:20E75SVO7A [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 197.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 79.4±13.2 °C
Index of Refraction: 1.508
Molar Refractivity: 37.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.91
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.88
Polar Surface Area: 22 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 126.6±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.739  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.746e+005
       log Kow used: 0.40 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.717E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -4.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4045
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1802  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4006
   Biowin6 (MITI Non-Linear Model):   0.2957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6211
 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):  89.6 Pa (0.672 mm Hg)
  Log Koa (Koawin est  ): 4.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-008 
       Octanol/air (Koa) model:  2.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-006 
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  1.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.1079 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.94E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1027  hours   (42.79 days)
    Half-Life from Model Lake :  1.13E+004  hours   (471 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.276           3.05         1000       
   Water     53.5            900          1000       
   Soil      46.1            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 562 hr




                    

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