ChemSpider 2D Image | DMP696 | C18H21Cl2N5O2

DMP696

  • Molecular FormulaC18H21Cl2N5O2
  • Average mass410.298 Da
  • Monoisotopic mass409.107239 Da
  • ChemSpider ID8085120

More details:

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

202578-52-7 [RN]
8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxy-2-propanyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine [ACD/IUPAC Name]
8-(2,4-Dichlorophényl)-N-(1,3-diméthoxy-2-propanyl)-2,7-diméthylpyrazolo[1,5-a][1,3,5]triazin-4-amine [French] [ACD/IUPAC Name]
8-(2,4-Dichlorophenyl)-N-[2-methoxy-1-(methoxymethyl)ethyl]-2,7-dimethylpyrazolo[1,5-a]-1,3,5-triazin-4-amine
8-(2,4-Dichlorphenyl)-N-(1,3-dimethoxy-2-propanyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amin [German] [ACD/IUPAC Name]
DMP696
Pyrazolo[1,5-a]-1,3,5-triazin-4-amine, 8-(2,4-dichlorophenyl)-N-[2-methoxy-1-(methoxymethyl)ethyl]-2,7-dimethyl- [ACD/Index Name]
[8-(2,4-dichloro-phenyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-yl]-(2-methoxy-1-methoxymethyl-ethyl)-amine
8-(2,4-dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
8-(2,4-dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.634
    Molar Refractivity: 105.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 242.64
    ACD/KOC (pH 5.5): 1773.07
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 242.71
    ACD/KOC (pH 7.4): 1773.60
    Polar Surface Area: 74 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 294.5±7.0 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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-008 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):  0.09471
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.270E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -11.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6318
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5773  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6602  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4944
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0636
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 16.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  7.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.5243 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7683
      Log Koc:  3.886 

 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 = 2.988 (BCF = 973.6)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.123E+009  hours   (3.801E+008 days)
    Half-Life from Model Lake : 9.952E+010  hours   (4.147E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       1.76e-005       1.01         1000       
   Water     2.53            4.32e+003    1000       
   Soil      78.1            8.64e+003    1000       
   Sediment  19.4            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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