ChemSpider 2D Image | Dextraset | C7H14N2O4

Dextraset

  • Molecular FormulaC7H14N2O4
  • Average mass190.197 Da
  • Monoisotopic mass190.095352 Da
  • ChemSpider ID73879

More details:

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

230-970-2 [EINECS]
3,5-Bis(methoxymethyl)-1,3,5-oxadiazinan-4-on [German] [ACD/IUPAC Name]
3,5-Bis(methoxymethyl)-1,3,5-oxadiazinan-4-one [ACD/IUPAC Name]
3,5-Bis(méthoxyméthyl)-1,3,5-oxadiazinan-4-one [French] [ACD/IUPAC Name]
4H-1,3,5-Oxadiazin-4-one, tetrahydro-3,5-bis(methoxymethyl)- [ACD/Index Name]
7388-44-5 [RN]
Dextraset
tetrahydro-3,5-bis(methoxymethyl)-4H-1,3,5-oxadiazin-4-one
4H-1,3, 5-Oxadiazin-4-one, tetrahydro-3,5-bis (methoxymethyl)-
7697-00-9 [RN]
More...

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

AI3-09491 [DBID]
AIDS018452 [DBID]
AIDS-018452 [DBID]
NSC 68795 [DBID]
NSC643488 [DBID]
NSC68795 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 295.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 132.6±27.3 °C
Index of Refraction: 1.459
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.11
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.11
Polar Surface Area: 51 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 164.0±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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000817  (Modified Grain method)
    Subcooled liquid VP: 0.00274 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):  1.42e+004
       log Kow used: -0.90 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.440E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -7.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3851
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7528  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2898
   Biowin6 (MITI Non-Linear Model):   0.1283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2829
 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):  0.365 Pa (0.00274 mm Hg)
  Log Koa (Koawin est  ): 6.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-006 
       Octanol/air (Koa) model:  1.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000297 
       Mackay model           :  0.000657 
       Octanol/air (Koa) model:  8.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0965 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000477 (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: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.128E+006  hours   (4.699E+004 days)
    Half-Life from Model Lake :  1.23E+007  hours   (5.126E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0161          2.64         1000       
   Water     39.3            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 563 hr

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