ChemSpider 2D Image | 5-cyanouracil | C5H3N3O2

5-cyanouracil

  • Molecular FormulaC5H3N3O2
  • Average mass137.096 Da
  • Monoisotopic mass137.022522 Da
  • ChemSpider ID70521

More details:

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

2,4-dihydroxypyrimidine-5-carbonitrile
2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
2,4-Dioxo-1,2,3,4-tétrahydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
4425-56-3 [RN]
5428-41-1 [RN]
5-cyanouracil
5-Pyrimidinecarbonitrile, 1,2,3,4-tetrahydro-2,4-dioxo- [ACD/Index Name]
MFCD00051958 [MDL number]
More...

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

AIDS144673 [DBID]
AIDS-144673 [DBID]
CCRIS 4693 [DBID]
NSC 12931 [DBID]
NSC 44192 [DBID]
NSC12931 [DBID]
NSC44192 [DBID]
NSC667760 [DBID]
ZINC00016356 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/22 Alfa Aesar L08490
      36 Alfa Aesar L08490
      6.1 Alfa Aesar L08490
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar L08490
      H302-H332 Alfa Aesar L08490
      HARMFUL Alfa Aesar L08490
      P261-P264-P304+P340-P301+P312-P312-P501a Alfa Aesar L08490
      Warning Alfa Aesar L08490

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 524.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 271.2±32.9 °C
Index of Refraction: 1.670
Molar Refractivity: 30.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.82
ACD/LogD (pH 5.5): -4.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 136.8±5.0 dyne/cm
Molar Volume: 80.3±5.0 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) =  -0.56
    Log Kow (Exper. database match) =  -0.93
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-008  (Modified Grain method)
    Subcooled liquid VP: 2.11E-006 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):  1.426e+004
       log Kow used: -0.93 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4524e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.008E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (exp database)
  Log Kaw used:  -11.103  (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)         :   0.9893
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8138  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3821
   Biowin6 (MITI Non-Linear Model):   0.2369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7626
 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):  0.000281 Pa (2.11E-006 mm Hg)
  Log Koa (Koawin est  ): 10.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.00366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.278 
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  0.226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9198 E-12 cm3/molecule-sec
      Half-Life =     2.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.089 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.369 (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: -0.93 (expkow database)

 Volatilization from Water:
    Henry LC:  1.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.552E+009  hours   (1.48E+008 days)
    Half-Life from Model Lake : 3.875E+010  hours   (1.615E+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       6.85e-006       51.3         1000       
   Water     38.9            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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