ChemSpider 2D Image | Cyanurodiamide | C3H5N5O


  • Molecular FormulaC3H5N5O
  • Average mass127.105 Da
  • Monoisotopic mass127.049408 Da
  • ChemSpider ID12063

More details:

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

1,3,5-triazin-2(1H)-one, 4,6-diamino-
1,3,5-Triazin-2-ol, 4,6-diamino- [ACD/Index Name]
4,6-Diamino-1,3,5-triazin-2(1H)-on [German] [ACD/IUPAC Name]
4,6-Diamino-1,3,5-triazin-2(1H)-one [ACD/IUPAC Name]
4,6-Diamino-1,3,5-triazin-2(1H)-one [French] [ACD/IUPAC Name]
645-92-1 [RN]

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

AI3-50983 [DBID]
c0171 [DBID]
C08733 [DBID]
CHEBI:28646 [DBID]
NSC 9778 [DBID]
NSC9778 [DBID]
ZINC08078166 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 619.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 328.2±26.8 °C
Index of Refraction: 1.802
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -0.19
ACD/LogD (pH 5.5): -2.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 160.0±3.0 dyne/cm
Molar Volume: 72.1±3.0 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) =  -4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-006  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  1e+006
       log Kow used: -4.08 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.542E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.08  (KowWin est)
  Log Kaw used:  -14.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6870
   Biowin2 (Non-Linear Model)     :   0.7692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9183  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3340
   Biowin6 (MITI Non-Linear Model):   0.2416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  0.00407 Pa (3.05E-005 mm Hg)
  Log Koa (Koawin est  ): 10.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000738 
       Octanol/air (Koa) model:  0.0042 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.026 
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  0.251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0000 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.9
      Log Koc:  2.350 

 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: -4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.547E+012  hours   (2.311E+011 days)
    Half-Life from Model Lake : 6.051E+013  hours   (2.521E+012 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       2.9e-009        2.45         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr


Click to predict properties on the Chemicalize site

Feedback Form