ChemSpider 2D Image | Tenitramine | C10H20N6O12

Tenitramine

  • Molecular FormulaC10H20N6O12
  • Average mass416.299 Da
  • Monoisotopic mass416.113922 Da
  • ChemSpider ID146969

More details:






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

1,2-Ethandiylbis(nitrilodi-2,1-ethandiyl)tetranitrat [German] [ACD/IUPAC Name]
1,2-Ethanediylbis(nitrilodi-2,1-ethanediyl) tetranitrate [ACD/IUPAC Name]
21946-79-2 [RN]
Ethanol, 2,2',2'',2'''-(1,2-ethanediyldinitrilo)tetrakis-, tetranitrate (ester) [ACD/Index Name]
Tenitramine
Tetranitrate de 1,2-éthanediylbis(nitrilodi-2,1-éthanediyle) [French] [ACD/IUPAC Name]
2-[2-(bis(2-nitrooxyethyl)amino)ethyl-(2-nitrooxyethyl)amino]ethyl nitrate
ethanol, 2,2',2'',2'''-(1,2-ethanediyldinitrilo)tetrakis-, tetranitrate(ester)
N,N,N',N'-Tetrakis(2-hydroxyethyl)ethylenediaminetetranitrate
nitric acid 2-[2-(bis(2-nitrooxyethyl)amino)ethyl-(2-nitrooxyethyl)amino]ethyl ester

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

CKB16BAQ3S [DBID]
UNII:CKB16BAQ3S [DBID]
UNII-CKB16BAQ3S [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 509.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.0±30.1 °C
Index of Refraction: 1.522
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 18
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 43.03
ACD/KOC (pH 5.5): 423.51
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.12
ACD/KOC (pH 7.4): 827.84
Polar Surface Area: 227 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 284.7±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-009  (Modified Grain method)
    Subcooled liquid VP: 3.48E-007 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):  1589
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1943.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.082E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -15.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1388
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7696  (months      )
   Biowin4 (Primary Survey Model) :   2.6711  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2019
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0537
 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):  4.64E-005 Pa (3.48E-007 mm Hg)
  Log Koa (Koawin est  ): 17.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  3.84E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.7 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9408 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.033E+004
      Log Koc:  4.014 

 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 = 0.374 (BCF = 2.368)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.04E+014  hours   (1.267E+013 days)
    Half-Life from Model Lake : 3.316E+015  hours   (1.382E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.52e-010       8.57         1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr




                    

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