ChemSpider 2D Image | 5-[(7-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)amino]-1-pentanol | C16H23N3OS

5-[(7-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)amino]-1-pentanol

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID2071177

More details:






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

1-Pentanol, 5-[(5,6,7,8-tetrahydro-7-methyl[1]benzothieno[2,3-d]pyrimidin-4-yl)amino]- [ACD/Index Name]
5-[(7-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)amino]-1-pentanol [ACD/IUPAC Name]
5-[(7-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)amino]-1-pentanol [German] [ACD/IUPAC Name]
5-[(7-Méthyl-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-yl)amino]-1-pentanol [French] [ACD/IUPAC Name]
5-[(7-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
449192-60-3 [RN]
5-((7-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)amino)pentan-1-ol
5-({11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5-tetraen-3-yl}amino)pentan-1-ol
5-({11-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl}amino)pentan-1-ol
5-({11-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl}amino)pentan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03754580 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 270.5±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 264.67
ACD/KOC (pH 5.5): 1455.61
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 647.46
ACD/KOC (pH 7.4): 3560.91
Polar Surface Area: 86 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 249.3±3.0 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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-010  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  14.66
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1909.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.278E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5271
   Biowin2 (Non-Linear Model)     :   0.1074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1342
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3254
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 14.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.1146 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  341.3
      Log Koc:  2.533 

 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 = 1.257 (BCF = 18.07)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.43E+009  hours   (1.013E+008 days)
    Half-Life from Model Lake : 2.651E+010  hours   (1.105E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.000315        0.266        1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.669           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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