ChemSpider 2D Image | 3-Methyl-N,N'-di(2-pyrimidinyl)-1,1-butanediamine | C13H18N6

3-Methyl-N,N'-di(2-pyrimidinyl)-1,1-butanediamine

  • Molecular FormulaC13H18N6
  • Average mass258.322 Da
  • Monoisotopic mass258.159302 Da
  • ChemSpider ID5484076

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

1,1-Butanediamine, 3-methyl-N,N'-di-2-pyrimidinyl- [ACD/Index Name]
3-Methyl-N,N'-di(2-pyrimidinyl)-1,1-butandiamin [German] [ACD/IUPAC Name]
3-Methyl-N,N'-di(2-pyrimidinyl)-1,1-butanediamine [ACD/IUPAC Name]
3-Méthyl-N,N'-di(2-pyrimidinyl)-1,1-butanediamine [French] [ACD/IUPAC Name]
3-methyl-1-N,1-N'-di(pyrimidin-2-yl)butane-1,1-diamine
3-methyl-N,N'-di(pyrimidin-2-yl)butane-1,1-diamine
3-methyl-N,N'-dipyrimidin-2-ylbutane-1,1-diamine
3-methyl-N1,N1-di(2-pyrimidinyl)-1,1-butanediamine
3-methyl-N1,N1-dipyrimidin-2-ylbutane-1,1-diamine
887361-22-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04235116 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 449.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.7±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.89
ACD/KOC (pH 5.5): 346.37
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.17
ACD/KOC (pH 7.4): 350.18
Polar Surface Area: 76 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 212.4±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  571.4
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.048 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.900E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -8.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1571
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3736
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7570
 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):  0.00341 Pa (2.56E-005 mm Hg)
  Log Koa (Koawin est  ): 9.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000879 
       Octanol/air (Koa) model:  0.00171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0308 
       Mackay model           :  0.0657 
       Octanol/air (Koa) model:  0.12 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.5800 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379.8
      Log Koc:  2.580 

 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 = 0.716 (BCF = 5.201)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.873E+006  hours   (1.614E+005 days)
    Half-Life from Model Lake : 4.225E+007  hours   (1.76E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00248         1.16         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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