ChemSpider 2D Image | ([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetic acid | C12H8N2O3S

([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetic acid

  • Molecular FormulaC12H8N2O3S
  • Average mass260.268 Da
  • Monoisotopic mass260.025574 Da
  • ChemSpider ID1906294

More details:

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

([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetic acid [ACD/IUPAC Name]
([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-(benzofuro[3,2-d]pyrimidin-4-ylthio)- [ACD/Index Name]
Acide ([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acétique [French] [ACD/IUPAC Name]
([1]benzofuro[3,2-d]pyrimidin-4-ylthio)acetic acid
(Benzo[4,5]furo[3,2-d]pyrimidin-4-ylsulfanyl)-acetic acid
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetic acid
2-(benzofuro[3,2-d]pyrimidin-4-ylthio)acetic acid
2-{8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylsulfanyl}acetic acid
2-{8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6,10,12-hexaen-6-ylsulfanyl}acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0017522.P001 [DBID]
CBMicro_017302 [DBID]
CDS1_003798 [DBID]
DivK1c_004838 [DBID]
EU-0000929 [DBID]
MLS000551252 [DBID]
SMR000145178 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 498.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 255.2±25.9 °C
    Index of Refraction: 1.760
    Molar Refractivity: 68.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 89.3±5.0 dyne/cm
    Molar Volume: 167.3±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-008  (Modified Grain method)
    Subcooled liquid VP: 8.29E-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):  42.85
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1410.2 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 :   1.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -11.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8282
   Biowin2 (Non-Linear Model)     :   0.9006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9305  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9349  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4047
   Biowin6 (MITI Non-Linear Model):   0.1824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7497
 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):  0.000111 Pa (8.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  6.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.495 
       Mackay model           :  0.685 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7537 E-12 cm3/molecule-sec
      Half-Life =     1.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  364.7
      Log Koc:  2.562 

 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: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.024E+009  hours   (2.093E+008 days)
    Half-Life from Model Lake : 5.481E+010  hours   (2.284E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       8.09e-006       26.3         1000       
   Water     19.9            360          1000       
   Soil      80              720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 739 hr

    Click to predict properties on the Chemicalize site


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