ChemSpider 2D Image | 4-[(4-Amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-hydroxypropyl)butanamide | C15H22N4O3S

4-[(4-Amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-hydroxypropyl)butanamide

  • Molecular FormulaC15H22N4O3S
  • Average mass338.425 Da
  • Monoisotopic mass338.141266 Da
  • ChemSpider ID575981

More details:

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

4-[(4-Amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-hydroxypropyl)butanamid [German] [ACD/IUPAC Name]
4-[(4-Amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-hydroxypropyl)butanamide [ACD/IUPAC Name]
4-[(4-Amino-5,6-diméthylfuro[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-hydroxypropyl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)thio]-N-(3-hydroxypropyl)- [ACD/Index Name]
4-({4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl}sulfanyl)-N-(3-hydroxypropyl)butanamide
4-(4-amino-5,6-dimethylfurano[2,3-d]pyrimidin-2-ylthio)-N-(3-hydroxypropyl)butanamide
4-(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-hydroxypropyl)butanamide
497081-98-8 [RN]

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

MLS000040006 [DBID]
SMR000042690 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.624
    Molar Refractivity: 91.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.43
    ACD/KOC (pH 5.5): 97.52
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 5.00
    ACD/KOC (pH 7.4): 110.14
    Polar Surface Area: 140 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 69.1±5.0 dyne/cm
    Molar Volume: 257.6±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-015  (Modified Grain method)
    Subcooled liquid VP: 1.48E-012 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):  217
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9344e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -18.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8309
   Biowin2 (Non-Linear Model)     :   0.7789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2148
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4644
 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):  1.97E-010 Pa (1.48E-012 mm Hg)
  Log Koa (Koawin est  ): 20.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+004 
       Octanol/air (Koa) model:  7.05E+007 
   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 = 230.3589 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 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    :  1163
      Log Koc:  3.065 

 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 = 0.025 (BCF = 1.06)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.052E+017  hours   (8.548E+015 days)
    Half-Life from Model Lake : 2.238E+018  hours   (9.325E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       5.36e-008       1.11         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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