Found 1 result

Search term: INLBPUCLOHBNEH-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 7,7-Dimethyl-4-{[2-(4-morpholinyl)ethyl]sulfanyl}-2-phenyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine | C21H27N3O2S

7,7-Dimethyl-4-{[2-(4-morpholinyl)ethyl]sulfanyl}-2-phenyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

  • Molecular FormulaC21H27N3O2S
  • Average mass385.523 Da
  • Monoisotopic mass385.182404 Da
  • ChemSpider ID4155521

More details:






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

5H-Pyrano[4,3-d]pyrimidine, 7,8-dihydro-7,7-dimethyl-4-[[2-(4-morpholinyl)ethyl]thio]-2-phenyl- [ACD/Index Name]
7,7-Dimethyl-4-{[2-(4-morpholinyl)ethyl]sulfanyl}-2-phenyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin [German] [ACD/IUPAC Name]
7,7-Dimethyl-4-{[2-(4-morpholinyl)ethyl]sulfanyl}-2-phenyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine [ACD/IUPAC Name]
7,7-Diméthyl-4-{[2-(4-morpholinyl)éthyl]sulfanyl}-2-phényl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine [French] [ACD/IUPAC Name]
7,7-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine
7,7-dimethyl-4-{[2-(4-morpholinyl)ethyl]thio}-2-phenyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
7,7-dimethyl-4-{[2-(morpholin-4-yl)ethyl]sulfanyl}-2-phenyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
900278-28-6 [RN]
c21h27n3o2s

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 472.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.4±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 109.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 48.49
ACD/KOC (pH 5.5): 351.94
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 236.18
ACD/KOC (pH 7.4): 1714.40
Polar Surface Area: 73 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 309.4±5.0 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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  76.98
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1557.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.285E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -12.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3371
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8101  (months      )
   Biowin4 (Primary Survey Model) :   2.7670  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3408
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0628
 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):  2.73E-006 Pa (2.05E-008 mm Hg)
  Log Koa (Koawin est  ): 15.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.5680 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5320
      Log Koc:  3.726 

 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 = 1.732 (BCF = 53.92)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.052E+010  hours   (3.772E+009 days)
    Half-Life from Model Lake : 9.875E+011  hours   (4.114E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       3.92e-006       1.41         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement