ChemSpider 2D Image | N-((2,4-diaminopteridin-6-yl)methyl)dibenz(b,f)azepine | C21H17N7

N-((2,4-diaminopteridin-6-yl)methyl)dibenz(b,f)azepine

  • Molecular FormulaC21H17N7
  • Average mass367.407 Da
  • Monoisotopic mass367.154541 Da
  • ChemSpider ID394026

More details:

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

[N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE
2,4-Pteridinediamine, 6-(5H-dibenz[b,f]azepin-5-ylmethyl)- [ACD/Index Name]
6-(5H-Dibenzo[b,f]azepin-5-ylmethyl)-2,4-pteridindiamin [German] [ACD/IUPAC Name]
6-(5H-Dibenzo[b,f]azepin-5-ylmethyl)-2,4-pteridinediamine [ACD/IUPAC Name]
6-(5H-Dibenzo[b,f]azépin-5-ylméthyl)-2,4-ptéridinediamine [French] [ACD/IUPAC Name]
N-((2,4-diaminopteridin-6-yl)methyl)dibenz(b,f)azepine
6-(Dibenzo[b,f]azepin-5-ylmethyl)pteridine-2,4-diamine
6-{2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylmethyl}pteridine-2,4-diamine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL301769/
PMD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS096777 [DBID]
AIDS-096777 [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: 677.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 363.8±34.3 °C
Index of Refraction: 1.791
Molar Refractivity: 109.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 171.11
ACD/KOC (pH 5.5): 1074.51
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 406.41
ACD/KOC (pH 7.4): 2552.17
Polar Surface Area: 107 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 90.3±3.0 dyne/cm
Molar Volume: 258.0±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-013  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.823
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.902E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -16.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1001
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8625  (months      )
   Biowin4 (Primary Survey Model) :   2.8129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7505
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8077
 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):  2.04E-008 Pa (1.53E-010 mm Hg)
  Log Koa (Koawin est  ): 19.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  147 
       Octanol/air (Koa) model:  3.44E+006 
   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 = 422.4591 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.229 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    :  1.174E+005
      Log Koc:  5.070 

 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 = 1.699 (BCF = 50.03)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.879E+014  hours   (2.033E+013 days)
    Half-Life from Model Lake : 5.323E+015  hours   (2.218E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       1.15e-007       0.39         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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