ChemSpider 2D Image | 1-{(2S)-4-[5-(4-Fluorobenzyl)-2-thienyl]-3-butyn-2-yl}-1-hydroxyurea | C16H15FN2O2S

1-{(2S)-4-[5-(4-Fluorobenzyl)-2-thienyl]-3-butyn-2-yl}-1-hydroxyurea

  • Molecular FormulaC16H15FN2O2S
  • Average mass318.366 Da
  • Monoisotopic mass318.083832 Da
  • ChemSpider ID8080729

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{(2S)-4-[5-(4-Fluorbenzyl)-2-thienyl]-3-butin-2-yl}-1-hydroxyharnstoff [German] [ACD/IUPAC Name]
1-{(2S)-4-[5-(4-Fluorobenzyl)-2-thienyl]-3-butyn-2-yl}-1-hydroxyurea [ACD/IUPAC Name]
1-{(2S)-4-[5-(4-Fluorobenzyl)-2-thiényl]-3-butyn-2-yl}-1-hydroxyurée [French] [ACD/IUPAC Name]
1-{(2S)-4-[5-(4-fluorobenzyl)thiophen-2-yl]but-3-yn-2-yl}-1-hydroxyurea
154355-79-0 [RN]
N-[(1S)-3-[5-[(4-Fluorophenyl)methyl]-2-thienyl]-1-methyl-2-propyn-1-yl]-N-hydroxyurea
Urea, N-[(1S)-3-[5-[(4-fluorophenyl)methyl]-2-thienyl]-1-methyl-2-propyn-1-yl]-N-hydroxy- [ACD/Index Name]
(S)-(-)-N-{3-[5-(4-fluorobenzyl)thien-2-yl]-1-methylprop-2-ynyl}-N-hydroxyurea

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

Density: 1.4±0.1 g/cm3
Boiling Point: 506.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 260.2±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.30
ACD/KOC (pH 5.5): 1517.99
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.64
ACD/KOC (pH 7.4): 1489.50
Polar Surface Area: 95 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 231.3±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-012  (Modified Grain method)
    Subcooled liquid VP: 2.56E-010 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):  2.792
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.126E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -11.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1593
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0138  (months      )
   Biowin4 (Primary Survey Model) :   3.3333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2743
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1037
 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):  3.41E-008 Pa (2.56E-010 mm Hg)
  Log Koa (Koawin est  ): 15.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.9 
       Octanol/air (Koa) model:  865 
   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 =  53.4187 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.403 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  1.364E+005
      Log Koc:  5.135 

 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 = 2.488 (BCF = 307.3)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+010  hours   (4.539E+008 days)
    Half-Life from Model Lake : 1.188E+011  hours   (4.952E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.00207         4.77         1000       
   Water     8.38            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.53            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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