1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-[4-(pentyloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepine-3,7(2H,6H)-dione

Molecular FormulaC₂₄H₃₃N₃O₄S
Average mass459.602 Da
Monoisotopic mass459.219177 Da
ChemSpider ID4358889

More details:

Names and Synonyms

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

1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-[4-(pentyloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-3,7(2H,6H)-dion [German] [ACD/IUPAC Name]

1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-[4-(pentyloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepine-3,7(2H,6H)-dione [ACD/IUPAC Name]

1-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-4-[4-(pentyloxy)phényl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazépine-3,7(2H,6H)-dione [French] [ACD/IUPAC Name]

1H-Pyrazolo[3,4-e][1,4]thiazepine-3,7(2H,6H)-dione, 4,8-dihydro-4-[4-(pentyloxy)phenyl]-1-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)- [ACD/Index Name]

1-(2,2-dimethyloxan-4-yl)-4-(4-pentoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4-[4-(pentyloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one

844652-91-1 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.613
Molar Refractivity:	126.3±0.4 cm³
#H bond acceptors:	7
#H bond donors:	2
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	5.56
ACD/LogD (pH 5.5):	4.01
ACD/BCF (pH 5.5):	658.63
ACD/KOC (pH 5.5):	3623.92
ACD/LogD (pH 7.4):	4.01
ACD/BCF (pH 7.4):	656.28
ACD/KOC (pH 7.4):	3610.99
Polar Surface Area:	105 Å²
Polarizability:	50.1±0.5 10^-24cm³
Surface Tension:	56.1±5.0 dyne/cm
Molar Volume:	363.0±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-016  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  6.375
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6504.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.108E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -15.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4479
   Biowin2 (Non-Linear Model)     :   0.1316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1487  (months      )
   Biowin4 (Primary Survey Model) :   3.5731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3239
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3870
 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):  6.39E-011 Pa (4.79E-013 mm Hg)
  Log Koa (Koawin est  ): 18.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E+004 
       Octanol/air (Koa) model:  4.73E+005 
   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 = 130.0884 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  7.883E+004
      Log Koc:  4.897 

 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 = 1.381 (BCF = 24.04)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.974E+014  hours   (8.223E+012 days)
    Half-Life from Model Lake : 2.153E+015  hours   (8.971E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.000142        1.82         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-[4-(pentyloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepine-3,7(2H,6H)-dione

More details:

Search ChemSpider:

Search Google: