ChemSpider 2D Image | CAS 1609 | C4H5N3O4

CAS 1609

  • Molecular FormulaC4H5N3O4
  • Average mass159.100 Da
  • Monoisotopic mass159.028000 Da
  • ChemSpider ID8278942

More details:

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

1,2,5-oxadiazole-3-carboxamide, 4-(hydroxymethyl)-, 2-oxide [ACD/Index Name]
158590-73-9 [RN]
2-Oxyde de 4-(hydroxyméthyl)-1,2,5-oxadiazole-3-carboxamide [French] [ACD/IUPAC Name]
4-(Hydroxymethyl)-1,2,5-oxadiazol-3-carboxamid-2-oxid [German] [ACD/IUPAC Name]
4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboxamide 2-oxide [ACD/IUPAC Name]
CAS 1609
1,2,5-Oxadiazole-3-carboxamide, 4-(hydroxymethyl)-, 2-oxide (9CI)
1,2,5-Oxadiazole-3-carboxamide,4-(hydroxymethyl)-,2-oxide
3-CARBAMOYL-4-(HYDROXYMETHYL)-1,2,5-OXADIAZOL-2-IUM-2-OLATE
3-carbamoyl-4-(hydroxymethyl)-1,2,5-oxadiazole 2-oxide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.0±0.1 g/cm3
Boiling Point: 463.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 234.2±31.5 °C
Index of Refraction: 1.723
Molar Refractivity: 31.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.45
ACD/LogD (pH 5.5): -1.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.24
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.24
Polar Surface Area: 115 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 102.4±7.0 dyne/cm
Molar Volume: 79.0±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) =  -1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-008  (Modified Grain method)
    Subcooled liquid VP: 8.4E-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):  2.913e+004
       log Kow used: -1.10 (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:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.828E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0402
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9511  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4679
   Biowin6 (MITI Non-Linear Model):   0.4180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3936
 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):  0.000112 Pa (8.4E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.492 
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5490 E-12 cm3/molecule-sec
      Half-Life =     1.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.587 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  2.62E+009  hours   (1.092E+008 days)
    Half-Life from Model Lake : 2.858E+010  hours   (1.191E+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       1.45e-005       26.9         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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