ChemSpider 2D Image | 2,6-Pyridinediylbis(methylene) bis[methyl(nitroso)carbamate] | C11H13N5O6

2,6-Pyridinediylbis(methylene) bis[methyl(nitroso)carbamate]

  • Molecular FormulaC11H13N5O6
  • Average mass311.251 Da
  • Monoisotopic mass311.086578 Da
  • ChemSpider ID46560

More details:

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

2,6-Pyridindiyldimethylen-bis[methyl(nitroso)carbamat] [German] [ACD/IUPAC Name]
2,6-Pyridinedimethanol, bis(methylnitrosocarbamate) (ester) (9CI)
2,6-Pyridinediylbis(methylene) bis[methyl(nitroso)carbamate] [ACD/IUPAC Name]
Bis[méthyl(nitroso)carbamate] de 2,6-pyridinediyldiméthylène [French] [ACD/IUPAC Name]
Carbamic acid, N-methyl-N-nitroso-, 2,6-pyridinediylbis(methylene) ester [ACD/Index Name]
71799-98-9 [RN]
Carbamic acid, methylnitroso-, 2,6-pyridinediylbis(methylene) ester
Carbamic acid, methylnitroso-, 2,6-pyridinediyldimethylene ester
Dinitrosoprodectin
N,N'-Dinitrosopyridinol carbamate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 413.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.1±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 73.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.34
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 36.19
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 36.19
Polar Surface Area: 131 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 217.3±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-009  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  7592
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.612E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -13.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4448
   Biowin2 (Non-Linear Model)     :   0.0453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3333
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0170
 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):  4.76E-005 Pa (3.57E-007 mm Hg)
  Log Koa (Koawin est  ): 15.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.063 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.695 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7805 E-12 cm3/molecule-sec
      Half-Life =     0.776 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7830
      Log Koc:  3.894 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.573E-007  L/mol-sec
  Kb Half-Life at pH 8: 6.147E+004  years  
  Kb Half-Life at pH 7: 6.147E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.601 (BCF = 3.989)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.562E+012  hours   (1.484E+011 days)
    Half-Life from Model Lake : 3.886E+013  hours   (1.619E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.26e-008       18.6         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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