ChemSpider 2D Image | 1-{[Nitroso(2-propyn-1-yl)carbamoyl]oxy}-2,5-pyrrolidinedione | C8H7N3O5

1-{[Nitroso(2-propyn-1-yl)carbamoyl]oxy}-2,5-pyrrolidinedione

  • Molecular FormulaC8H7N3O5
  • Average mass225.158 Da
  • Monoisotopic mass225.038574 Da
  • ChemSpider ID325253

More details:

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

1-(((2-Oxo-1-(2-propynyl)hydrazino)carbonyl)oxy)-2,5-pyrrolidinedione
1-{[Nitroso(2-propin-1-yl)carbamoyl]oxy}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-{[Nitroso(2-propyn-1-yl)carbamoyl]oxy}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{[Nitroso(2-propyn-1-yl)carbamoyl]oxy}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[[(nitroso-2-propyn-1-ylamino)carbonyl]oxy]- [ACD/Index Name]

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

AIDS135310 [DBID]
AIDS-135310 [DBID]
NCI60_011615 [DBID]
NSC634774 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 323.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 149.7±28.4 °C
Index of Refraction: 1.597
Molar Refractivity: 52.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.07
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.07
Polar Surface Area: 96 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 154.0±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) =  -1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-009  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  3.472e+004
       log Kow used: -1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1347e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.116E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.57  (KowWin est)
  Log Kaw used:  -11.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6404
   Biowin2 (Non-Linear Model)     :   0.4530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1312
   Biowin6 (MITI Non-Linear Model):   0.0443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6220
 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):  7.19E-005 Pa (5.39E-007 mm Hg)
  Log Koa (Koawin est  ): 10.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0417 
       Octanol/air (Koa) model:  0.00366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.601 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  0.226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1831 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.76
      Log Koc:  1.891 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.886E+005  L/mol-sec
  Kb Half-Life at pH 8:       0.701  seconds
  Kb Half-Life at pH 7:       7.011  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.988E+010  hours   (8.282E+008 days)
    Half-Life from Model Lake : 2.168E+011  hours   (9.035E+009 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       1.95e-006       7.5          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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