ChemSpider 2D Image | 2-(Benzylamino)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one | C17H17N3OS

2-(Benzylamino)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

  • Molecular FormulaC17H17N3OS
  • Average mass311.401 Da
  • Monoisotopic mass311.109222 Da
  • ChemSpider ID910730

More details:

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

[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-[(phenylmethyl)amino]- [ACD/Index Name]
2-(Benzylamino)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
2-(Benzylamino)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
2-(Benzylamino)-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
2-(benzylamino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
2-(benzylamino)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one
2-[benzylamino]-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one
2-Benzylamino-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
5-(benzylamino)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
66607-49-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01392423 [DBID]
ZINC00751814 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.746
Molar Refractivity: 88.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 223.93
ACD/KOC (pH 5.5): 1639.48
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 240.69
ACD/KOC (pH 7.4): 1762.23
Polar Surface Area: 82 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 218.1±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-013  (Modified Grain method)
    Subcooled liquid VP: 1.94E-010 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):  2.75
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  848.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.834E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -12.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0469
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1742
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4817
 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):  2.59E-008 Pa (1.94E-010 mm Hg)
  Log Koa (Koawin est  ): 17.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  116 
       Octanol/air (Koa) model:  2.77E+004 
   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 = 103.7109 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.238 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    :  6.288E+004
      Log Koc:  4.798 

 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 = 2.531 (BCF = 339.3)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.012E+011  hours   (1.255E+010 days)
    Half-Life from Model Lake : 3.286E+012  hours   (1.369E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.00019         2.47         1000       
   Water     10.7            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.01            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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