ChemSpider 2D Image | 2-[(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol | C20H17N3O2

2-[(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol

  • Molecular FormulaC20H17N3O2
  • Average mass331.368 Da
  • Monoisotopic mass331.132080 Da
  • ChemSpider ID1287635

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

2-[(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol [ACD/IUPAC Name]
2-[(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(5,6-Diphénylfuro[2,3-d]pyrimidin-4-yl)amino]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]- [ACD/Index Name]
2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol
2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)ethanol
2-(5,6-Diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-ethanol
2-[(5,6-diphenylfurano[3,2-e]pyrimidin-4-yl)amino]ethan-1-ol
380348-87-8 [RN]
c20h17n3o2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03072497 [DBID]
ChemDiv2_003927 [DBID]
ZINC01803337 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 540.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 280.7±30.1 °C
Index of Refraction: 1.684
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 268.39
ACD/KOC (pH 5.5): 1847.29
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 299.19
ACD/KOC (pH 7.4): 2059.22
Polar Surface Area: 71 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 256.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.82E-011 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):  5.772
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  590.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.065E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -14.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7709
   Biowin2 (Non-Linear Model)     :   0.7525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0810
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1296
 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):  2.43E-009 Pa (1.82E-011 mm Hg)
  Log Koa (Koawin est  ): 18.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+003 
       Octanol/air (Koa) model:  4.55E+005 
   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 = 221.6196 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.965E+004
      Log Koc:  4.598 

 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 = 1.483 (BCF = 30.44)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.689E+013  hours   (7.038E+011 days)
    Half-Life from Model Lake : 1.843E+014  hours   (7.678E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       3.42e-005       1.16         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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