ChemSpider 2D Image | Methyl N-[(2,5-difluorophenyl)carbamoyl]-O-(2-methyl-2-propanyl)serinate | C15H20F2N2O4

Methyl N-[(2,5-difluorophenyl)carbamoyl]-O-(2-methyl-2-propanyl)serinate

  • Molecular FormulaC15H20F2N2O4
  • Average mass330.327 Da
  • Monoisotopic mass330.139099 Da
  • ChemSpider ID2814840

More details:






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

Methyl N-[(2,5-difluorophenyl)carbamoyl]-O-(2-methyl-2-propanyl)serinate [ACD/IUPAC Name]
Methyl-N-[(2,5-difluorphenyl)carbamoyl]-O-(2-methyl-2-propanyl)serinat [German] [ACD/IUPAC Name]
N-[(2,5-Difluorophényl)carbamoyl]-O-(2-méthyl-2-propanyl)sérinate de méthyle [French] [ACD/IUPAC Name]
Serine, N-[[(2,5-difluorophenyl)amino]carbonyl]-O-(1,1-dimethylethyl)-, methyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 406.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.8±28.7 °C
Index of Refraction: 1.514
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.74
ACD/KOC (pH 5.5): 1413.30
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.13
ACD/KOC (pH 7.4): 1408.49
Polar Surface Area: 77 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 265.6±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-007  (Modified Grain method)
    Subcooled liquid VP: 7.66E-006 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):  46.32
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1436.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.172E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3868
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5747  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2020
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3280
 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):  0.00102 Pa (7.66E-006 mm Hg)
  Log Koa (Koawin est  ): 13.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00294 
       Octanol/air (Koa) model:  2.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0959 
       Mackay model           :  0.19 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3195 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.69
      Log Koc:  1.873 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.324 (BCF = 21.07)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.023E+009  hours   (4.263E+007 days)
    Half-Life from Model Lake : 1.116E+010  hours   (4.651E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       3.08e-006       7.07         1000       
   Water     10.4            4.32e+003    1000       
   Soil      89.5            8.64e+003    1000       
   Sediment  0.122           3.89e+004    0          
     Persistence Time: 5.21e+003 hr




                    

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