(4,6-Dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)cyanamide C5H4N4O2 structure

C5H4N4O2 structure
Molecular Formula C5H4N4O2
Average mass 152.111 Da
Density 1.7±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 35.8±0.5 cm3
Polarizability 14.2±0.5 10-24cm3
Surface Tension 81.8±7.0 dyne/cm
Molar Volume 89.9±7.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-37636]
    • Safety:

      20/21/22 Novochemy
      [NC-37636]
      20/21/36/37/39 Novochemy
      [NC-37636]
      GHS07; GHS09 Novochemy
      [NC-37636]
      H304; H403 Novochemy
      [NC-37636]
      P309+P311; P211; P242 Novochemy
      [NC-37636]
      R22 Novochemy
      [NC-37636]
      Warning Novochemy
      [NC-37636]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 35.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.94
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.50
ACD/LogD (pH 7.4): -1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.37
Polar Surface Area: 94 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 81.8±7.0 dyne/cm
Molar Volume: 89.9±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) = -1.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 481.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 204.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-009 (Modified Grain method)
Subcooled liquid VP: 7.92E-008 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): 3.13e+004
log Kow used: -1.09 (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:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.24E-012 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.458E-015 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.09 (KowWin est)
Log Kaw used: -10.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.205
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8853
Biowin2 (Non-Linear Model) : 0.9718
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8088 (weeks )
Biowin4 (Primary Survey Model) : 3.8337 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4060
Biowin6 (MITI Non-Linear Model): 0.3223
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1482
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): 1.06E-005 Pa (7.92E-008 mm Hg)
Log Koa (Koawin est ): 9.205
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.284 
Octanol/air (Koa) model: 0.000394 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.911 
Mackay model : 0.958 
Octanol/air (Koa) model: 0.0305 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.0254 E-12 cm3/molecule-sec
Half-Life = 1.775 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.302 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 41.39
Log Koc: 1.617 
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: -1.09 (estimated)
Volatilization from Water:
Henry LC: 1.24E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.823E+008 hours (2.426E+007 days)
Half-Life from Model Lake : 6.353E+009 hours (2.647E+008 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 0.00047 42.6 1000 
Water 39 360 1000 
Soil 61 720 1000 
Sediment 0.0713 3.24e+003 0 
Persistence Time: 579 hr
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 481.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 204.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-009 (Modified Grain method)
Subcooled liquid VP: 7.92E-008 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): 3.13e+004
log Kow used: -1.09 (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:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.24E-012 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.458E-015 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.09 (KowWin est)
Log Kaw used: -10.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.205
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8853
Biowin2 (Non-Linear Model) : 0.9718
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8088 (weeks )
Biowin4 (Primary Survey Model) : 3.8337 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4060
Biowin6 (MITI Non-Linear Model): 0.3223
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1482
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): 1.06E-005 Pa (7.92E-008 mm Hg)
Log Koa (Koawin est ): 9.205
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.284 
Octanol/air (Koa) model: 0.000394 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.911 
Mackay model : 0.958 
Octanol/air (Koa) model: 0.0305 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.0254 E-12 cm3/molecule-sec
Half-Life = 1.775 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.302 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 41.39
Log Koc: 1.617 
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: -1.09 (estimated)
Volatilization from Water:
Henry LC: 1.24E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.823E+008 hours (2.426E+007 days)
Half-Life from Model Lake : 6.353E+009 hours (2.647E+008 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 0.00047 42.6 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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