Found 1 result

Search term: SDMMYHSJWREBTO-UHFFFAOYAJ (Found by InChIKey (full match))

ChemSpider 2D Image | 4,4-Trioxetanediamine | CH4N2O3

4,4-Trioxetanediamine

  • Molecular FormulaCH4N2O3
  • Average mass92.054 Da
  • Monoisotopic mass92.022194 Da
  • ChemSpider ID3711655

More details:






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

4,4-Trioxetandiamin [German] [ACD/IUPAC Name]
4,4-Trioxetanediamine [ACD/Index Name] [ACD/IUPAC Name]
4,4-Trioxétanediamine [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 59.0±45.0 °C at 760 mmHg
Vapour Pressure: 204.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.2±3.0 kJ/mol
Flash Point: -5.8±22.4 °C
Index of Refraction: 1.482
Molar Refractivity: 16.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.92
Polar Surface Area: 80 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 90.7±3.0 dyne/cm
Molar Volume: 57.7±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) =  -2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.94 (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
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.858E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.94  (KowWin est)
  Log Kaw used:  -5.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8275
   Biowin2 (Non-Linear Model)     :   0.9001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8325  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5725
   Biowin6 (MITI Non-Linear Model):   0.4251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8564
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  287 Pa (2.15 mm Hg)
  Log Koa (Koawin est  ): 2.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-008 
       Octanol/air (Koa) model:  5.61E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.78E-007 
       Mackay model           :  8.37E-007 
       Octanol/air (Koa) model:  4.49E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0000 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.25
      Log Koc:  1.815 

 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: -2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4568  hours   (190.3 days)
    Half-Life from Model Lake : 4.991E+004  hours   (2080 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.659           6.11         1000       
   Water     46.1            360          1000       
   Soil      53.1            720          1000       
   Sediment  0.0844          3.24e+003    0          
     Persistence Time: 374 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form