ChemSpider 2D Image | 2,6-Dichlorobenzyl N-(2-thienylcarbonyl)phenylalaninate | C21H17Cl2NO3S

2,6-Dichlorobenzyl N-(2-thienylcarbonyl)phenylalaninate

  • Molecular FormulaC21H17Cl2NO3S
  • Average mass434.336 Da
  • Monoisotopic mass433.030609 Da
  • ChemSpider ID3254715

More details:

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

2,6-Dichlorbenzyl-N-(2-thienylcarbonyl)phenylalaninat [German] [ACD/IUPAC Name]
2,6-Dichlorobenzyl N-(2-thienylcarbonyl)phenylalaninate [ACD/IUPAC Name]
N-(2-Thiénylcarbonyl)phénylalaninate de 2,6-dichlorobenzyle [French] [ACD/IUPAC Name]
Phenylalanine, N-(2-thienylcarbonyl)-, (2,6-dichlorophenyl)methyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 634.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.7±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6422.16
ACD/KOC (pH 5.5): 18498.22
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6422.13
ACD/KOC (pH 7.4): 18498.16
Polar Surface Area: 84 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 317.9±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-012  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  0.02601
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.603E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -10.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7430
   Biowin2 (Non-Linear Model)     :   0.8762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8593  (months      )
   Biowin4 (Primary Survey Model) :   3.2612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1690
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4910
 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):  5.47E-008 Pa (4.1E-010 mm Hg)
  Log Koa (Koawin est  ): 16.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.9 
       Octanol/air (Koa) model:  4.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8842 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.959 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    :  1.551E+005
      Log Koc:  5.191 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.464E-001  L/mol-sec
  Kb Half-Life at pH 8:      54.800  days   
  Kb Half-Life at pH 7:       1.500  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.679 (BCF = 4775)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.047E+009  hours   (8.53E+007 days)
    Half-Life from Model Lake : 2.233E+010  hours   (9.306E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.00582         9.92         1000       
   Water     3.37            1.44e+003    1000       
   Soil      55.8            2.88e+003    1000       
   Sediment  40.8            1.3e+004     0          
     Persistence Time: 4.57e+003 hr

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