ChemSpider 2D Image | (2,6-Difluorophenyl)(4-{(2E)-2-[(3-isopropoxy-2-thienyl)methylene]hydrazino}thieno[2,3-d]pyrimidin-6-yl)methanol | C21H18F2N4O2S2

(2,6-Difluorophenyl)(4-{(2E)-2-[(3-isopropoxy-2-thienyl)methylene]hydrazino}thieno[2,3-d]pyrimidin-6-yl)methanol

  • Molecular FormulaC21H18F2N4O2S2
  • Average mass460.520 Da
  • Monoisotopic mass460.083923 Da
  • ChemSpider ID8349400

  • Double-bond stereo - Double-bond stereo

More details:

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

(2,6-Difluorophenyl)(4-{(2E)-2-[(3-isopropoxy-2-thienyl)methylene]hydrazino}thieno[2,3-d]pyrimidin-6-yl)methanol [ACD/IUPAC Name]
(2,6-Difluorophényl)(4-{(2E)-2-[(3-isopropoxy-2-thiényl)méthylène]hydrazino}thiéno[2,3-d]pyrimidin-6-yl)méthanol [French] [ACD/IUPAC Name]
(2,6-Difluorphenyl)(4-{(2E)-2-[(3-isopropoxy-2-thienyl)methylen]hydrazino}thieno[2,3-d]pyrimidin-6-yl)methanol [German] [ACD/IUPAC Name]
2-Thiophenecarboxaldehyde, 3-(1-methylethoxy)-, 2-[6-[(2,6-difluorophenyl)hydroxymethyl]thieno[2,3-d]pyrimidin-4-yl]hydrazone [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 625.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 332.2±31.5 °C
Index of Refraction: 1.685
Molar Refractivity: 118.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2309.77
ACD/KOC (pH 5.5): 8749.12
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1392.28
ACD/KOC (pH 7.4): 5273.78
Polar Surface Area: 136 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 312.0±7.0 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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-015  (Modified Grain method)
    Subcooled liquid VP: 7.79E-013 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):  0.4264
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.069 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Benzyl Alcohols
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.121E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -15.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8010
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4695  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2786
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2200
 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):  1.04E-010 Pa (7.79E-013 mm Hg)
  Log Koa (Koawin est  ): 19.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E+004 
       Octanol/air (Koa) model:  2.38E+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 = 351.1976 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.928 Min
   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    :  2.738E+005
      Log Koc:  5.437 

 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 = 1.785 (BCF = 60.93)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.23E+014  hours   (1.763E+013 days)
    Half-Life from Model Lake : 4.615E+015  hours   (1.923E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       9.46e-006       0.731        1000       
   Water     3.98            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.06            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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