ChemSpider 2D Image | 4-({5-[(2,4-Diamino-6-pteridinyl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid | C25H23N7O3

4-({5-[(2,4-Diamino-6-pteridinyl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid

  • Molecular FormulaC25H23N7O3
  • Average mass469.495 Da
  • Monoisotopic mass469.186249 Da
  • ChemSpider ID9617619

More details:






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

4-({5-[(2,4-Diamino-6-pteridinyl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid [ACD/IUPAC Name]
4-({5-[(2,4-Diamino-6-pteridinyl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butansäure [German] [ACD/IUPAC Name]
4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid
Acide 4-({5-[(2,4-diamino-6-ptéridinyl)méthyl]-5H-dibenzo[b,f]azépin-2-yl}oxy)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[5-[(2,4-diamino-6-pteridinyl)methyl]-5H-dibenz[b,f]azepin-2-yl]oxy]- [ACD/Index Name]
4-[5-(2,4-Diamino-pteridin-6-ylmethyl)-5H-dibenzo[b,f]azepin-2-yloxy]-butyric acid
684
CHEMBL430821

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

Density: 1.4±0.1 g/cm3
Boiling Point: 844.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.6±3.0 kJ/mol
Flash Point: 464.7±37.1 °C
Index of Refraction: 1.740
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 10.01
ACD/KOC (pH 5.5): 75.77
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.91
Polar Surface Area: 153 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 87.1±3.0 dyne/cm
Molar Volume: 326.2±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-017  (Modified Grain method)
    Subcooled liquid VP: 5.8E-014 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):  0.2527
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17784 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.019E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -22.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0559
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9434  (months      )
   Biowin4 (Primary Survey Model) :   3.1283  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5378
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2695
 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):  7.73E-012 Pa (5.8E-014 mm Hg)
  Log Koa (Koawin est  ): 25.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E+005 
       Octanol/air (Koa) model:  9.08E+012 
   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 = 434.8694 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.709 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  2.651E+004
      Log Koc:  4.423 

 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: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.127E+020  hours   (2.97E+019 days)
    Half-Life from Model Lake : 7.775E+021  hours   (3.24E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       3.28e-010       0.383        1000       
   Water     9.33            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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