ChemSpider 2D Image | 4,5-Diaminopyrimidine | C4H6N4

4,5-Diaminopyrimidine

  • Molecular FormulaC4H6N4
  • Average mass110.117 Da
  • Monoisotopic mass110.059242 Da
  • ChemSpider ID75525

More details:






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

237-339-0 [EINECS]
4,5-Diaminopyrimidine
4,5-Pyrimidindiamin [German] [ACD/IUPAC Name]
4,5-pyrimidinediamine [ACD/Index Name] [ACD/IUPAC Name]
4,5-Pyrimidinediamine [French] [ACD/Index Name] [ACD/IUPAC Name]
Pyrimidine-4,5-diamine
"4,5-DIAMINOPYRIMIDINE"
[13754-19-3]
[63211-97-2]
112646
More...

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

33340_FLUKA [DBID]
AE-842/32231042 [DBID]
AI3-52093 [DBID]
CCRIS 4693 [DBID]
D24501_ALDRICH [DBID]
MFCD00006113 [DBID]
NSC 14348 [DBID]
NSC14348 [DBID]
ZINC00967391 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 348.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 175.8±9.5 °C
Index of Refraction: 1.695
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.79
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.06
Polar Surface Area: 78 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 89.2±3.0 dyne/cm
Molar Volume: 80.4±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) =  -1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00258  (Modified Grain method)
    Subcooled liquid VP: 0.00975 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: -1.89 (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:
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.738E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.89  (KowWin est)
  Log Kaw used:  -10.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2276
   Biowin2 (Non-Linear Model)     :   0.0856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0856
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0896
 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):  1.3 Pa (0.00975 mm Hg)
  Log Koa (Koawin est  ): 8.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-006 
       Octanol/air (Koa) model:  0.000212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.33E-005 
       Mackay model           :  0.000185 
       Octanol/air (Koa) model:  0.0167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8031 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.025
      Log Koc:  0.904 

 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: -1.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.688E+009  hours   (7.033E+007 days)
    Half-Life from Model Lake : 1.841E+010  hours   (7.672E+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       5.11e-006       12.3         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form