ChemSpider 2D Image | 4-(5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylamino)butanoic acid | C14H17N3O2S

4-(5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylamino)butanoic acid

  • Molecular FormulaC14H17N3O2S
  • Average mass291.369 Da
  • Monoisotopic mass291.104156 Da
  • ChemSpider ID1273050

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

313534-23-5 [RN]
4-((5,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)amino)butanoic acid
4-(5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylamino)butanoic acid [ACD/IUPAC Name]
4-(5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylamino)butansäure [German] [ACD/IUPAC Name]
4-[(5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
Acide 4-(5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-ylamino)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)amino]- [ACD/Index Name]
4-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3-ium-4-ylamino)butanoate
4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-ium-4-ylamino)butanoate
4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00287763 [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: 576.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 302.7±30.1 °C
    Index of Refraction: 1.693
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 8.81
    ACD/KOC (pH 5.5): 74.67
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.04
    Polar Surface Area: 103 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 70.8±3.0 dyne/cm
    Molar Volume: 209.9±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  20.36
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7088.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.875E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -13.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5571
   Biowin2 (Non-Linear Model)     :   0.2247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0467
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2440
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 16.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  2.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.6024 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  932
      Log Koc:  2.969 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.707E+011  hours   (2.795E+010 days)
    Half-Life from Model Lake : 7.317E+012  hours   (3.049E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       7.4e-008        1.17         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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