ChemSpider 2D Image | N~6~-(2,5-Dichlorophenyl)-N~4~,N~4~-dimethyl-4,5,6-pyrimidinetriamine | C12H13Cl2N5

N6-(2,5-Dichlorophenyl)-N4,N4-dimethyl-4,5,6-pyrimidinetriamine

  • Molecular FormulaC12H13Cl2N5
  • Average mass298.171 Da
  • Monoisotopic mass297.054810 Da
  • ChemSpider ID12077308

More details:

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

4,5,6-Pyrimidinetriamine, N6-(2,5-dichlorophenyl)-N4,N4-dimethyl- [ACD/Index Name]
N6-(2,5-Dichlorophenyl)-N4,N4-dimethyl-4,5,6-pyrimidinetriamine [ACD/IUPAC Name]
N6-(2,5-Dichlorophényl)-N4,N4-diméthyl-4,5,6-pyrimidinetriamine [French] [ACD/IUPAC Name]
N6-(2,5-Dichlorophenyl)-N4,N4-dimethylpyrimidine-4,5,6-triamine
N6-(2,5-Dichlorphenyl)-N4,N4-dimethyl-4,5,6-pyrimidintriamin [German] [ACD/IUPAC Name]

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

Density: 1.4±0.0 g/cm3
Boiling Point: 420.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±0.0 kJ/mol
Flash Point: 208.2±0.0 °C
Index of Refraction: 1.706
Molar Refractivity: 80.2±0.0 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 224.19
ACD/KOC (pH 5.5): 903.53
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1790.00
ACD/KOC (pH 7.4): 7213.93
Polar Surface Area: 67 Å2
Polarizability: 31.8±0.0 10-24cm3
Surface Tension: 66.5±0.0 dyne/cm
Molar Volume: 206.1±0.0 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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-008  (Modified Grain method)
    Subcooled liquid VP: 3.08E-006 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):  999.3
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7954.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.447E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -13.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4320
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6023  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5821  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5291
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1398
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 14.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  66.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7128 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2577
      Log Koc:  3.411 

 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 = 0.292 (BCF = 1.958)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.744E+011  hours   (2.393E+010 days)
    Half-Life from Model Lake : 6.267E+012  hours   (2.611E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.73e-008       3.85         1000       
   Water     42.2            4.32e+003    1000       
   Soil      57.7            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 1.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement