ChemSpider 2D Image | N~4~,N~4~'-(Disulfanediyldi-2,1-ethanediyl)bis(6-methyl-2,4-pyrimidinediamine) | C14H22N8S2

N4,N4'-(Disulfanediyldi-2,1-ethanediyl)bis(6-methyl-2,4-pyrimidinediamine)

  • Molecular FormulaC14H22N8S2
  • Average mass366.508 Da
  • Monoisotopic mass366.140869 Da
  • ChemSpider ID3758261

More details:

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

2,4-Pyrimidinediamine, N4,N4'-(dithiodi-2,1-ethanediyl)bis[6-methyl- [ACD/Index Name]
N4,N4'-(Disulfandiyldi-2,1-ethandiyl)bis(6-methyl-2,4-pyrimidindiamin) [German] [ACD/IUPAC Name]
N4,N4'-(Disulfanediyldi-2,1-ethanediyl)bis(6-methyl-2,4-pyrimidinediamine) [ACD/IUPAC Name]
N4,N4'-(Disulfanediyldi-2,1-éthanediyl)bis(6-méthyl-2,4-pyrimidinediamine) [French] [ACD/IUPAC Name]
N4,N4'-(Disulfanediyldiethane-2,1-diyl)bis(6-methylpyrimidine-2,4-diamine)
324778-39-4 [RN]
4-N-[2-[2-[(2-amino-6-methylpyrimidin-4-yl)amino]ethyldisulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine
AC1NCUTF
AGN-PC-0LDCJL
AKOS003631118
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04784919 [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: 748.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.1±3.0 kJ/mol
    Flash Point: 406.3±35.7 °C
    Index of Refraction: 1.745
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 9.19
    ACD/KOC (pH 7.4): 80.34
    Polar Surface Area: 178 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 82.7±3.0 dyne/cm
    Molar Volume: 260.2±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-012  (Modified Grain method)
    Subcooled liquid VP: 9.58E-010 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):  377.7
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054863 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.912E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -19.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2526
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6997  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7484  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7120
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1056
 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):  1.28E-007 Pa (9.58E-010 mm Hg)
  Log Koa (Koawin est  ): 20.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.5 
       Octanol/air (Koa) model:  1.12E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 464.5616 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.577 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6251
      Log Koc:  3.796 

 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 = 0.305 (BCF = 2.019)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+018  hours   (4.285E+016 days)
    Half-Life from Model Lake : 1.122E+019  hours   (4.674E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.17e-011       0.552        1000       
   Water     41.8            4.32e+003    1000       
   Soil      58.1            8.64e+003    1000       
   Sediment  0.0997          3.89e+004    0          
     Persistence Time: 1.88e+003 hr

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