ChemSpider 2D Image | N-[3-(3,5-Dimethyl-1-piperidinyl)propyl]-2-{[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl}acetamide | C27H37N5O2S

N-[3-(3,5-Dimethyl-1-piperidinyl)propyl]-2-{[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl}acetamide

  • Molecular FormulaC27H37N5O2S
  • Average mass495.680 Da
  • Monoisotopic mass495.266785 Da
  • ChemSpider ID20289211

More details:

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

Acetamide, N-[3-(3,5-dimethyl-1-piperidinyl)propyl]-2-[[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]thio]- [ACD/Index Name]
N-[3-(3,5-Dimethyl-1-piperidinyl)propyl]-2-{[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-[3-(3,5-Dimethyl-1-piperidinyl)propyl]-2-{[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-[3-(3,5-Diméthyl-1-pipéridinyl)propyl]-2-{[3-(2-méthoxyphényl)-2,5-diméthylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 143.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.04
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 3.61
ACD/KOC (pH 7.4): 24.17
Polar Surface Area: 97 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 402.3±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-016  (Modified Grain method)
    Subcooled liquid VP: 5.34E-013 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):  0.01297
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.479E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -17.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7577
   Biowin2 (Non-Linear Model)     :   0.4603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5869  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9901  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1185
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2652
 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):  7.12E-011 Pa (5.34E-013 mm Hg)
  Log Koa (Koawin est  ): 23.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E+004 
       Octanol/air (Koa) model:  7.64E+010 
   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 = 339.2209 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.702 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.034E+005
      Log Koc:  5.702 

 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 = 3.601 (BCF = 3987)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.26E+016  hours   (1.775E+015 days)
    Half-Life from Model Lake : 4.647E+017  hours   (1.936E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       1.35e-007       0.757        1000       
   Water     1.81            4.32e+003    1000       
   Soil      68.7            8.64e+003    1000       
   Sediment  29.5            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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