ChemSpider 2D Image | 8,8-Dimethyl-6-propylhexahydro-5H-[1,3]oxazolo[3,2-c]pyrimidine | C11H22N2O

8,8-Dimethyl-6-propylhexahydro-5H-[1,3]oxazolo[3,2-c]pyrimidine

  • Molecular FormulaC11H22N2O
  • Average mass198.305 Da
  • Monoisotopic mass198.173218 Da
  • ChemSpider ID284485

More details:






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

5H-Oxazolo[3,2-c]pyrimidine, hexahydro-8,8-dimethyl-6-propyl- [ACD/Index Name]
8,8-Dimethyl-6-propylhexahydro-5H-[1,3]oxazolo[3,2-c]pyrimidin [German] [ACD/IUPAC Name]
8,8-Dimethyl-6-propylhexahydro-5H-[1,3]oxazolo[3,2-c]pyrimidine [ACD/IUPAC Name]
8,8-Diméthyl-6-propylhexahydro-5H-[1,3]oxazolo[3,2-c]pyrimidine [French] [ACD/IUPAC Name]

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

NSC271900 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 252.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 67.9±23.2 °C
Index of Refraction: 1.516
Molar Refractivity: 58.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 17.70
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 24.68
ACD/KOC (pH 7.4): 321.51
Polar Surface Area: 16 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 37.6±5.0 dyne/cm
Molar Volume: 193.4±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00818  (Modified Grain method)
    Subcooled liquid VP: 0.0202 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):  5.494e+004
       log Kow used: 1.07 (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 :   1.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.885E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -4.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2887
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0305  (months      )
   Biowin4 (Primary Survey Model) :   2.8224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2130
   Biowin6 (MITI Non-Linear Model):   0.0545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5324
 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):  2.69 Pa (0.0202 mm Hg)
  Log Koa (Koawin est  ): 5.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  6.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-005 
       Mackay model           :  8.91E-005 
       Octanol/air (Koa) model:  5.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.3787 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.891 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.2
      Log Koc:  2.140 

 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 = 0.128 (BCF = 1.341)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        772  hours   (32.17 days)
    Half-Life from Model Lake :       8540  hours   (355.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0681          0.896        1000       
   Water     51.1            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 710 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form