ChemSpider 2D Image | 2,4-diamino-5-((2-naphthylthio)methyl)furo(2,3-d)pyrimidine | C17H14N4OS

2,4-diamino-5-((2-naphthylthio)methyl)furo(2,3-d)pyrimidine

  • Molecular FormulaC17H14N4OS
  • Average mass322.384 Da
  • Monoisotopic mass322.088837 Da
  • ChemSpider ID420213

More details:

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

2,4-diamino-5-((2-naphthylthio)methyl)furo(2,3-d)pyrimidine
5-[(2-Naphthylsulfanyl)methyl]furo[2,3-d]pyrimidin-2,4-diamin [German] [ACD/IUPAC Name]
5-[(2-Naphthylsulfanyl)methyl]furo[2,3-d]pyrimidine-2,4-diamine [ACD/IUPAC Name]
5-[(2-Naphtylsulfanyl)méthyl]furo[2,3-d]pyrimidine-2,4-diamine [French] [ACD/IUPAC Name]
5-[(naphthalen-2-ylsulfanyl)methyl]furo[2,3-d]pyrimidine-2,4-diamine
Furo[2,3-d]pyrimidine-2,4-diamine, 5-[(2-naphthalenylthio)methyl]- [ACD/Index Name]
5-(Naphthalen-2-ylsulfanylmethyl)-furo[2,3-d]pyrimidine-2,4-diamine
CHEMBL283311

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

AIDS093404 [DBID]
AIDS-093404 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 635.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.0±34.3 °C
Index of Refraction: 1.794
Molar Refractivity: 94.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 24.09
ACD/KOC (pH 5.5): 170.77
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 238.34
ACD/KOC (pH 7.4): 1689.73
Polar Surface Area: 116 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 88.5±5.0 dyne/cm
Molar Volume: 222.4±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-011  (Modified Grain method)
    Subcooled liquid VP: 3.93E-009 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):  0.2688
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3562 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 :   2.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.103E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1266
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2168  (months      )
   Biowin4 (Primary Survey Model) :   3.1659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5523
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4903
 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):  5.24E-007 Pa (3.93E-009 mm Hg)
  Log Koa (Koawin est  ): 15.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73 
       Octanol/air (Koa) model:  2.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2852 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.126E+005
      Log Koc:  5.616 

 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 = 2.382 (BCF = 240.9)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.638E+010  hours   (1.516E+009 days)
    Half-Life from Model Lake : 3.968E+011  hours   (1.653E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       4.58e-005       1.24         1000       
   Water     8.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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