ChemSpider 2D Image | 6-Chloro-4,5-diaminopyrimidine | C4H5ClN4

6-Chloro-4,5-diaminopyrimidine

  • Molecular FormulaC4H5ClN4
  • Average mass144.562 Da
  • Monoisotopic mass144.020279 Da
  • ChemSpider ID70393

More details:

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

224-341-1 [EINECS]
4,5-pyrimidinediamine, 6-chloro- [ACD/Index Name]
4316-98-7 [RN]
6-Chlor-4,5-pyrimidindiamin [German] [ACD/IUPAC Name]
6-chloro-4,5-diamino pyrimidine
6-Chloro-4,5-diaminopyrimidine
6-Chloro-4,5-pyrimidinediamine [ACD/IUPAC Name]
6-Chloro-4,5-pyrimidinediamine [French] [ACD/IUPAC Name]
6-Chloropyrimidine-4,5-diamine
[4316-98-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-52215 [DBID]
CCRIS 4693 [DBID]
NSC 36907 [DBID]
NSC36907 [DBID]
ZINC00967452 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 336.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 157.4±26.5 °C
    Index of Refraction: 1.702
    Molar Refractivity: 35.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.92
    ACD/KOC (pH 5.5): 55.43
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.92
    ACD/KOC (pH 7.4): 55.47
    Polar Surface Area: 78 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 88.2±3.0 dyne/cm
    Molar Volume: 92.4±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) =  -1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000512  (Modified Grain method)
    Subcooled liquid VP: 0.00258 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):  9.344e+005
       log Kow used: -1.25 (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 :   1.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.25  (KowWin est)
  Log Kaw used:  -9.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0288
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0189
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2173
 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):  0.344 Pa (0.00258 mm Hg)
  Log Koa (Koawin est  ): 7.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-006 
       Octanol/air (Koa) model:  1.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000315 
       Mackay model           :  0.000697 
       Octanol/air (Koa) model:  0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0739 E-12 cm3/molecule-sec
      Half-Life =     1.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.27
      Log Koc:  1.123 

 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: -1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.141E+007  hours   (1.725E+006 days)
    Half-Life from Model Lake : 4.517E+008  hours   (1.882E+007 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       0.000238        42.3         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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