ChemSpider 2D Image | 3-(2-Chlorobenzyl)-7-(1-pyrrolidinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine | C15H15ClN6

3-(2-Chlorobenzyl)-7-(1-pyrrolidinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine

  • Molecular FormulaC15H15ClN6
  • Average mass314.773 Da
  • Monoisotopic mass314.104675 Da
  • ChemSpider ID562890

More details:

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

3-(2-Chlorbenzyl)-7-(1-pyrrolidinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin [German] [ACD/IUPAC Name]
3-(2-Chlorobenzyl)-7-(1-pyrrolidinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine [ACD/IUPAC Name]
3-(2-Chlorobenzyl)-7-(1-pyrrolidinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine [French] [ACD/IUPAC Name]
3-(2-Chloro-benzyl)-7-pyrrolidin-1-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
3H-1,2,3-Triazolo[4,5-d]pyrimidine, 3-[(2-chlorophenyl)methyl]-7-(1-pyrrolidinyl)- [ACD/Index Name]
3-(2-chlorobenzyl)-7-(pyrrolidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
3-[(2-chlorophenyl)methyl]-7-pyrrolidinyl-1,2,3-triazolo[5,4-d]pyrimidine

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

A3547/0150364 [DBID]
BAS 07369367 [DBID]
MLS000034028 [DBID]
SMR000007981 [DBID]
ZINC01424366 [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: 540.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.4±28.7 °C
Index of Refraction: 1.759
Molar Refractivity: 86.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 65.91
ACD/KOC (pH 5.5): 694.72
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.88
ACD/KOC (pH 7.4): 704.91
Polar Surface Area: 60 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 62.8±7.0 dyne/cm
Molar Volume: 209.8±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-009  (Modified Grain method)
    Subcooled liquid VP: 4.45E-007 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):  10.45
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6307.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.290E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2100
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0421  (months      )
   Biowin4 (Primary Survey Model) :   2.9402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2387
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6056
 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):  5.93E-005 Pa (4.45E-007 mm Hg)
  Log Koa (Koawin est  ): 13.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0506 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.646 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2516 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.468E+005
      Log Koc:  5.167 

 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 = 1.990 (BCF = 97.67)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.31E+008  hours   (3.463E+007 days)
    Half-Life from Model Lake : 9.066E+009  hours   (3.777E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       2.13e-005       2.75         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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