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Search term: MF = 'C_{22}H_{21}ClN_{6}O_{2}'
ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-chlorobenzyl)-5-propyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine | C22H21ClN6O2

N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-chlorobenzyl)-5-propyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine

  • Molecular FormulaC22H21ClN6O2
  • Average mass436.894 Da
  • Monoisotopic mass436.141449 Da
  • ChemSpider ID2475479

More details:

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

3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine, N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-5-propyl- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-chlorbenzyl)-5-propyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-chlorobenzyl)-5-propyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-3-(2-chlorobenzyl)-5-propyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Benzo[1,3]dioxol-5-ylmethyl-[3-(2-chloro-benzyl)-5-propyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-amine

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

ASN 06745226 [DBID]
MLS000122747 [DBID]
SMR000120178 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.714
Molar Refractivity: 117.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 999.90
ACD/KOC (pH 5.5): 4830.20
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1040.73
ACD/KOC (pH 7.4): 5027.44
Polar Surface Area: 87 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 299.7±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-013  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.7046
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  259.63 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.939E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -13.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5167
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7999  (months      )
   Biowin4 (Primary Survey Model) :   2.8557  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6772
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2375
 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):  3.56E-008 Pa (2.67E-010 mm Hg)
  Log Koa (Koawin est  ): 17.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.3 
       Octanol/air (Koa) model:  2.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.9485 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.847 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.494E+004
      Log Koc:  4.875 

 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 = 2.373 (BCF = 235.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.321E+011  hours   (2.217E+010 days)
    Half-Life from Model Lake : 5.805E+012  hours   (2.419E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       5.99e-005       0.662        1000       
   Water     8.52            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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