ChemSpider 2D Image | 2-{4-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-methyl-2-thienyl}ethanol | C13H17N3OS

2-{4-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-methyl-2-thienyl}ethanol

  • Molecular FormulaC13H17N3OS
  • Average mass263.359 Da
  • Monoisotopic mass263.109222 Da
  • ChemSpider ID8714894

More details:

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

2-{4-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-methyl-2-thienyl}ethanol [German] [ACD/IUPAC Name]
2-{4-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-methyl-2-thienyl}ethanol [ACD/IUPAC Name]
2-{4-[(4-Amino-2-méthyl-5-pyrimidinyl)méthyl]-3-méthyl-2-thiényl}éthanol [French] [ACD/IUPAC Name]
2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethanol
2-Thiopheneethanol, 4-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-3-methyl- [ACD/Index Name]
0YN
2-(4-((4-amino-2-methylpyrimidin-5-yl)methyl)-3-methylthiophen-2-yl)ethanol
2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethan-1-ol
334687-37-5 [RN]
deazathiamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 454.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 228.7±27.3 °C
Index of Refraction: 1.634
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 2.01
ACD/KOC (pH 5.5): 34.62
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.18
ACD/KOC (pH 7.4): 192.54
Polar Surface Area: 100 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 209.9±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.2E-008 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):  617.3
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.975E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -12.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7658
   Biowin2 (Non-Linear Model)     :   0.6874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2147  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0305
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4610
 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):  2.93E-006 Pa (2.2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0301 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.51
      Log Koc:  1.942 

 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 = 0.010 (BCF = 1.024)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.915E+011  hours   (1.214E+010 days)
    Half-Life from Model Lake :  3.18E+012  hours   (1.325E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.71e-006       5.97         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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