InChI=1/C5H12N4O4/c1-3-6(8(10)11)5-7(4-2)9(12)13/h3-5H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3723065
Empirical Formula:	C₅H₁₂N₄O₄
Molecular Weight:	192.1732
Nominal Mass:	192 Da
Average Mass:	192.1732 Da
Monoisotopic Mass:	192.085855 Da

Systematic Name:

N,N'-diethyl-N,N'-dinitromethanediamine

SMILES:

[O-][N+](=O)N(CC)CN([N+]([O-])=O)CC Copy

InChI:

InChI=1/C5H12N4O4/c1-3-6(8(10)11)5-7(4-2)9(12)13/h3-5H2,1-2H3 Copy

InChIKey:

KUNXCAIGAVGORW-UHFFFAOYAD

Std. InChI:

InChI=1S/C5H12N4O4/c1-3-6(8(10)11)5-7(4-2)9(12)13/h3-5H2,1-2H3 Copy

Std. InChIKey:

KUNXCAIGAVGORW-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	0.56	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.55	ACD/LogD (pH 7.4):	0.55
ACD/BCF (pH 5.5):	1.55	ACD/BCF (pH 7.4):	1.55
ACD/KOC (pH 5.5):	47.73	ACD/KOC (pH 7.4):	47.73
#H bond acceptors:	8	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	98.12 Å²
Index of Refraction:	1.503	Molar Refractivity:	44.7 cm³
Molar Volume:	151.1 cm³	Polarizability:	17.72 10^-24cm³
Surface Tension:	48.8 dyne/cm	Density:	1.271 g/cm³
Flash Point:	202.2 °C	Enthalpy of Vaporization:	63.72 kJ/mol
Boiling Point:	410.6 °C at 760 mmHg	Vapour Pressure:	1.41E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-013  (Modified Grain method)
    Subcooled liquid VP: 6.58E-011 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: -3.26 (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 :   5.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.26  (KowWin est)
  Log Kaw used:  -15.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1311
   Biowin2 (Non-Linear Model)     :   0.0477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0727
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3172
 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):  8.77E-009 Pa (6.58E-011 mm Hg)
  Log Koa (Koawin est  ): 12.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  342 
       Octanol/air (Koa) model:  0.635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7886 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  498.5
      Log Koc:  2.698 

 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: -3.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.568E+014  hours   (6.533E+012 days)
    Half-Life from Model Lake :  1.71E+015  hours   (7.127E+013 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       1.42e-006       2.57         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

SimBioSys LASSO