ChemSpider 2D Image | 4-([1]Benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid | C14H13N3O3

4-([1]Benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid

  • Molecular FormulaC14H13N3O3
  • Average mass271.271 Da
  • Monoisotopic mass271.095703 Da
  • ChemSpider ID1519831

More details:

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

330818-01-4 [RN]
4-([1]Benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid [ACD/IUPAC Name]
4-([1]Benzofuro[3,2-d]pyrimidin-4-ylamino)butansäure [German] [ACD/IUPAC Name]
4-({8-oxa-3,5-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}amino)butanoic acid
Acide 4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-(benzofuro[3,2-d]pyrimidin-4-ylamino)- [ACD/Index Name]
4-(Benzo[4,5]furo[3,2-d]pyrimidin-4-ylamino)-butyric acid
4-(benzo[d]pyrimidino[5,6-b]furan-4-ylamino)butanoic acid
4-(benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid

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

BAS 00287811 [DBID]
ChemDiv1_019122 [DBID]
MFCD00652928 [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: 555.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 289.8±27.3 °C
    Index of Refraction: 1.723
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 3.89
    ACD/KOC (pH 5.5): 45.96
    ACD/LogD (pH 7.4): -0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.02
    Polar Surface Area: 88 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 73.2±3.0 dyne/cm
    Molar Volume: 190.5±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-009  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  88.77
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6195.3 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 :   2.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.165E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -14.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5892
   Biowin2 (Non-Linear Model)     :   0.5352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7712  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8107  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3131
   Biowin6 (MITI Non-Linear Model):   0.1010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5239
 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):  5.68E-005 Pa (4.26E-007 mm Hg)
  Log Koa (Koawin est  ): 15.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0528 
       Octanol/air (Koa) model:  1.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.656 
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6731 E-12 cm3/molecule-sec
      Half-Life =     0.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.7
      Log Koc:  2.192 

 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: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.267E+012  hours   (1.778E+011 days)
    Half-Life from Model Lake : 4.655E+013  hours   (1.94E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       1.62e-008       14.5         1000       
   Water     24.4            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.075           3.24e+003    0          
     Persistence Time: 694 hr

    Click to predict properties on the Chemicalize site


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