ChemSpider 2D Image | diaminopyrimidine | C4H6N4

diaminopyrimidine

  • Molecular FormulaC4H6N4
  • Average mass110.117 Da
  • Monoisotopic mass110.059242 Da
  • ChemSpider ID60756

More details:

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

156-81-0 [RN]
2,4(1H,3H)-Pyrimidinediimine [ACD/Index Name] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinediimine [French] [ACD/Index Name] [ACD/IUPAC Name]
2,4-Diaminopyrimidine
2,4-Pyrimidindiamin [German] [ACD/IUPAC Name]
2,4-Pyrimidinediamine [ACD/Index Name] [ACD/IUPAC Name]
2,4-Pyrimidinediamine [French] [ACD/Index Name] [ACD/IUPAC Name]
2,6-diaminopyrimidine
205-862-3 [EINECS]
diaminopyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

468231_ALDRICH [DBID]
AIDS161816 [DBID]
AIDS-161816 [DBID]
CCRIS 4693 [DBID]
NSC 30856 [DBID]
NSC30856 [DBID]
ZINC01661391 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 401.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 225.6±13.7 °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: -0.64
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.72
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) =  -1.04

 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):  8.355e+005
       log Kow used: -1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6856e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.474E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.04  (KowWin est)
  Log Kaw used:  -7.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.238
      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  ): 6.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-006 
       Octanol/air (Koa) model:  4.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.33E-005 
       Mackay model           :  0.000185 
       Octanol/air (Koa) model:  3.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  7.862
      Log Koc:  0.896 

 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: -1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.763E+005  hours   (1.984E+004 days)
    Half-Life from Model Lake : 5.196E+006  hours   (2.165E+005 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       0.0154          1.28         1000       
   Water     47.5            900          1000       
   Soil      52.4            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 887 hr

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