ChemSpider 2D Image | Dimethyl 1,4-butanediylbis(nitrosocarbamate) | C8H14N4O6

Dimethyl 1,4-butanediylbis(nitrosocarbamate)

  • Molecular FormulaC8H14N4O6
  • Average mass262.220 Da
  • Monoisotopic mass262.091339 Da
  • ChemSpider ID248561

More details:

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

1,4-Butanediylbis(nitrosocarbamate) de diméthyle [French] [ACD/IUPAC Name]
1805970 [Beilstein]
1OVNNO&4NNO&VO1 [WLN]
40002-44-6 [RN]
Carbamic acid, N,N'-1,4-butanediylbis[N-nitroso-, methyl methyl ester [ACD/Index Name]
Dimethyl 1,4-butanediylbis(nitrosocarbamate) [ACD/IUPAC Name]
Dimethyl-1,4-butandiylbis(nitrosocarbamat) [German] [ACD/IUPAC Name]
MFCD11499195 [MDL number]

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

NSC135449 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 335.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 156.8±30.7 °C
Index of Refraction: 1.526
Molar Refractivity: 59.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 44.73
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 44.73
Polar Surface Area: 118 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 192.9±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-006  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  327.7
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5300.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.096E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -9.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6227
   Biowin2 (Non-Linear Model)     :   0.3285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1305
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 11.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  0.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4998 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  790
      Log Koc:  2.898 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.644E-010  L/mol-sec
  Kb Half-Life at pH 8: 8.305E+007  years  
  Kb Half-Life at pH 7: 8.305E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.914 (BCF = 8.205)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.629E+008  hours   (6.788E+006 days)
    Half-Life from Model Lake : 1.777E+009  hours   (7.405E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       5.75e-005       10.1         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

Click to predict properties on the Chemicalize site


Advertisement