ChemSpider 2D Image | 10,10-Dimethyl-N-[3-(4-morpholinyl)propyl]-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide | C20H26N6O3S

10,10-Dimethyl-N-[3-(4-morpholinyl)propyl]-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide

  • Molecular FormulaC20H26N6O3S
  • Average mass430.524 Da
  • Monoisotopic mass430.178711 Da
  • ChemSpider ID1430917

More details:

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

10,10-Dimethyl-N-[3-(4-morpholinyl)propyl]-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
10,10-Dimethyl-N-[3-(4-morpholinyl)propyl]-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide [ACD/IUPAC Name]
10,10-Diméthyl-N-[3-(4-morpholinyl)propyl]-10,11-dihydro-8H-pyrano[4',3':4,5]thiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
8H-Pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide, 10,11-dihydro-10,10-dimethyl-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
(10,10-dimethyl(4,10,11-trihydro-8H-1,2,4-triazolo[1'',5''-1',6']pyrimidino[5',4'-5,4]thiopheno[2,3-c]pyran-2-yl))-N-(3-morpholin-4-ylpropyl)carboxamide
10,10-dimethyl-N-(3-morpholinopropyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide
10,10-dimethyl-N-[3-(morpholin-4-yl)propyl]-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide
896814-49-6 [RN]
9,9-Dimethyl-9,10-dihydro-7H-8-oxa-6-thia-1,3,3a,5-tetraaza-cyclopenta[c]fluorene-2-carboxylic acid (3-morpholin-4-yl-propyl)-amide

    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: 1.745
    Molar Refractivity: 113.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.36
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 13.53
    ACD/KOC (pH 7.4): 192.66
    Polar Surface Area: 122 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 63.9±7.0 dyne/cm
    Molar Volume: 280.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-014  (Modified Grain method)
    Subcooled liquid VP: 1.24E-011 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):  5.941
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.193E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -21.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2765
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6344  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3315
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4412
 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):  1.65E-009 Pa (1.24E-011 mm Hg)
  Log Koa (Koawin est  ): 22.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+003 
       Octanol/air (Koa) model:  2.22E+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 = 187.1188 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 Hrs
   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    :  1389
      Log Koc:  3.143 

 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 = 0.573 (BCF = 3.741)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+020  hours   (4.183E+018 days)
    Half-Life from Model Lake : 1.095E+021  hours   (4.564E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       9.99e-012       1.37         1000       
   Water     33.3            4.32e+003    1000       
   Soil      66.6            8.64e+003    1000       
   Sediment  0.0961          3.89e+004    0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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