ChemSpider 2D Image | Dinitrosopentamethylenetetramine | C5H10N6O2

Dinitrosopentamethylenetetramine

  • Molecular FormulaC5H10N6O2
  • Average mass186.172 Da
  • Monoisotopic mass186.086517 Da
  • ChemSpider ID7268

More details:

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

N,N'-Dinitrosopentamethylenetetramine
1,3,5,7-Tetraazabicyclo(3.3.1)nonane, 3,7-dinitroso-
1,3,5,7-Tetraazabicyclo[3.3.1]nonane, 3,7-dinitroso- [ACD/Index Name]
1,5-Methylene-3,7-dinitroso-1,3,5,7-tetraazacyclooctane
202-928-3 [EINECS]
3,7-Dinitroso-1,3,5,7-tetraazabicyclo(3.3.1)nonane
3,7-Dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonan [German] [ACD/IUPAC Name]
3,7-Dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonane [ACD/IUPAC Name]
3,7-Dinitroso-1,3,5,7-tétraazabicyclo[3.3.1]nonane [French] [ACD/IUPAC Name]
Dinitrosopentamethylenetetramine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O35M5QNM4Q [DBID]
AI3-52486 [DBID]
AIDS125473 [DBID]
AIDS-125473 [DBID]
BRN 0180027 [DBID]
CCRIS 8924 [DBID]
ChKhz 18 [DBID]
CHKHZ-18 [DBID]
HSDB 4309 [DBID]
NSC 73599 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 458.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.1±28.7 °C
Index of Refraction: 1.800
Molar Refractivity: 44.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.74
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.74
Polar Surface Area: 72 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 98.5±7.0 dyne/cm
Molar Volume: 103.2±7.0 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) =  -1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-007  (Modified Grain method)
    MP  (exp database):  204-205 deg C
    Subcooled liquid VP: 6.98E-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):  1e+006
       log Kow used: -1.70 (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 :   4.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.185E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.70  (KowWin est)
  Log Kaw used:  -3.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8006
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5079  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3218
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9137
 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):  0.00931 Pa (6.98E-005 mm Hg)
  Log Koa (Koawin est  ): 1.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000322 
       Octanol/air (Koa) model:  2.43E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  1.95E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 415.9083 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.516 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  547.4
      Log Koc:  2.738 

 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: -1.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      163.4  hours   (6.81 days)
    Half-Life from Model Lake :       1897  hours   (79.05 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0485          0.617        1000       
   Water     61.9            4.32e+003    1000       
   Soil      37.9            8.64e+003    1000       
   Sediment  0.122           3.89e+004    0          
     Persistence Time: 770 hr

Click to predict properties on the Chemicalize site


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