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Search term: MF = 'C_{17}H_{22}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | Isopropyl 2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)butanoate | C17H22N2O2S2

Isopropyl 2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)butanoate

  • Molecular FormulaC17H22N2O2S2
  • Average mass350.499 Da
  • Monoisotopic mass350.112274 Da
  • ChemSpider ID2071337

More details:

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

2-(5,6,7,8-Tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-ylsulfanyl)butanoate d'isopropyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-[(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)thio]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)butanoate [ACD/IUPAC Name]
Isopropyl-2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)butanoat [German] [ACD/IUPAC Name]
isopropyl 2-((5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)thio)butanoate
methylethyl 2-(5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-ylthio)butanoate

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

NCGC00100106-01 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 490.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 250.7±28.7 °C
Index of Refraction: 1.612
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2343.68
ACD/KOC (pH 5.5): 8990.05
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2343.81
ACD/KOC (pH 7.4): 8990.56
Polar Surface Area: 106 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 278.3±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-009  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  0.178
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.904E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -7.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8642
   Biowin2 (Non-Linear Model)     :   0.9632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1013
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1155
 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):  5.37E-005 Pa (4.03E-007 mm Hg)
  Log Koa (Koawin est  ): 12.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0558 
       Octanol/air (Koa) model:  0.998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.669 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.3662 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.777E+004
      Log Koc:  4.250 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.313E-003  L/mol-sec
  Kb Half-Life at pH 8:      16.730  years  
  Kb Half-Life at pH 7:     167.298  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.392 (BCF = 2467)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.912E+005  hours   (3.713E+004 days)
    Half-Life from Model Lake : 9.722E+006  hours   (4.051E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.0146          1.31         1000       
   Water     7.46            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  32.8            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

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