ChemSpider 2D Image | 1-(3,5,7-Trinitro-1,3,5,7-tetrazocan-1-yl)ethanone | C6H11N7O7

1-(3,5,7-Trinitro-1,3,5,7-tetrazocan-1-yl)ethanone

  • Molecular FormulaC6H11N7O7
  • Average mass293.194 Da
  • Monoisotopic mass293.071991 Da
  • ChemSpider ID24565

More details:






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

1-(3,5,7-Trinitro-1,3,5,7-tetrazocan-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(3,5,7-Trinitro-1,3,5,7-tetrazocan-1-yl)ethanone [ACD/IUPAC Name]
1-(3,5,7-Trinitro-1,3,5,7-tétrazocan-1-yl)éthanone [French] [ACD/IUPAC Name]
237-765-7 [EINECS]
Ethanone, 1-(hexahydro-3,5,7-trinitro-1,3,5,7-tetrazocin-1(2H)-yl)- [ACD/Index Name]
1,3,5,7-Tetrazocine, octahydro-1-acetyl-3,5,7-trinitro-
13980-00-2 [RN]
1-acetyloctahydro-3,5,7-trinitro-1,3,5,7-tetrazocine
QDX
SEX
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 797.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.9±3.0 kJ/mol
Flash Point: 436.0±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 61.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.74
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.82
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.82
Polar Surface Area: 167 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 94.2±5.0 dyne/cm
Molar Volume: 169.4±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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  4.447e+004
       log Kow used: -2.14 (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 :   1.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -9.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8181
   Biowin2 (Non-Linear Model)     :   0.8230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0458
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2914
 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):  8.71E-005 Pa (6.53E-007 mm Hg)
  Log Koa (Koawin est  ): 7.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  2.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.554 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  0.000238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.7922 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.2
      Log Koc:  2.457 

 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: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.867E+007  hours   (2.861E+006 days)
    Half-Life from Model Lake : 7.491E+008  hours   (3.121E+007 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       0.000551        1.02         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 968 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form