ChemSpider 2D Image | n4-butyl-6-chloropyrimidine-2,4-diamine | C8H13ClN4

n4-butyl-6-chloropyrimidine-2,4-diamine

  • Molecular FormulaC8H13ClN4
  • Average mass200.669 Da
  • Monoisotopic mass200.082870 Da
  • ChemSpider ID200157

More details:

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

2,4-Pyrimidinediamine, N4-butyl-6-chloro- [ACD/Index Name]
5457-91-0 [RN]
N4-Butyl-6-chlor-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
N4-Butyl-6-chloro-2,4-pyrimidinediamine [ACD/IUPAC Name]
N4-Butyl-6-chloro-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
n4-butyl-6-chloropyrimidine-2,4-diamine
4-N-butyl-6-chloropyrimidine-2,4-diamine
MFCD00665936 [MDL number]
MFCD15201686
MLS000738021
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC23906 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 412.4±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.2±29.6 °C
    Index of Refraction: 1.609
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.17
    ACD/KOC (pH 5.5): 562.28
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 50.20
    ACD/KOC (pH 7.4): 574.06
    Polar Surface Area: 64 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 159.1±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000497 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):  1768
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  703.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.677E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -4.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1105
   Biowin2 (Non-Linear Model)     :   0.0213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0372
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5366
 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):  0.0663 Pa (0.000497 mm Hg)
  Log Koa (Koawin est  ): 6.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E-005 
       Octanol/air (Koa) model:  8.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00163 
       Mackay model           :  0.00361 
       Octanol/air (Koa) model:  6.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.8326 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116
      Log Koc:  2.064 

 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 = 0.553 (BCF = 3.577)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2668  hours   (111.2 days)
    Half-Life from Model Lake : 2.923E+004  hours   (1218 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0884          1.23         1000       
   Water     38.9            900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 699 hr

    Click to predict properties on the Chemicalize site


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