ChemSpider 2D Image | [3-(2-Methyl-2-propanyl)-5-nitro-1,3-oxazinan-5-yl]methanol | C9H18N2O4

[3-(2-Methyl-2-propanyl)-5-nitro-1,3-oxazinan-5-yl]methanol

  • Molecular FormulaC9H18N2O4
  • Average mass218.250 Da
  • Monoisotopic mass218.126663 Da
  • ChemSpider ID529300

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

[3-(2-Methyl-2-propanyl)-5-nitro-1,3-oxazinan-5-yl]methanol [ACD/IUPAC Name]
[3-(2-Methyl-2-propanyl)-5-nitro-1,3-oxazinan-5-yl]methanol [German] [ACD/IUPAC Name]
[3-(2-Méthyl-2-propanyl)-5-nitro-1,3-oxazinan-5-yl]méthanol [French] [ACD/IUPAC Name]
2H-1,3-Oxazine-5-methanol, 3-(1,1-dimethylethyl)tetrahydro-5-nitro- [ACD/Index Name]
Methanol, [3-(1,1-dimethylethyl)-5-nitro-1,3-oxazinan-5-yl]-
(3-{tert}-butyl-5-nitro-1,3-oxazinan-5-yl)methanol
(3-tert-Butyl-5-nitro-[1,3]oxazinan-5-yl)-methanol
(3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol
[3-(tert-butyl)-5-nitro-1,3-oxazaperhydroin-5-yl]methan-1-ol
[3-(Tert-butyl)-5-nitro-1,3-oxazinan-5-yl]methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0052706 [DBID]
ZERO/005015 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 309.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.7±6.0 kJ/mol
Flash Point: 140.7±27.9 °C
Index of Refraction: 1.514
Molar Refractivity: 54.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 81.27
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.29
ACD/KOC (pH 7.4): 81.54
Polar Surface Area: 79 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 182.4±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) =  -0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-006  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  7.623e+005
       log Kow used: -0.84 (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 :   3.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.102E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -10.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1181
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1891  (months      )
   Biowin4 (Primary Survey Model) :   3.0577  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3857
   Biowin6 (MITI Non-Linear Model):   0.1516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6045
 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):  0.00501 Pa (3.76E-005 mm Hg)
  Log Koa (Koawin est  ): 10.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000598 
       Octanol/air (Koa) model:  0.00268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0212 
       Mackay model           :  0.0457 
       Octanol/air (Koa) model:  0.177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2290 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0334 (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: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.67E+009  hours   (1.112E+008 days)
    Half-Life from Model Lake : 2.912E+010  hours   (1.213E+009 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       3.86e-006       4.56         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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