ChemSpider 2D Image | (2R)-1-[(Cyanomethyl)amino]-3-{[2-(difluoromethoxy)benzyl]sulfonyl}-1-oxo-2-propanyl 4-morpholinecarboxylate | C18H21F2N3O7S

(2R)-1-[(Cyanomethyl)amino]-3-{[2-(difluoromethoxy)benzyl]sulfonyl}-1-oxo-2-propanyl 4-morpholinecarboxylate

  • Molecular FormulaC18H21F2N3O7S
  • Average mass461.437 Da
  • Monoisotopic mass461.106812 Da
  • ChemSpider ID7826878

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE
(2R)-1-[(Cyanmethyl)amino]-3-{[2-(difluormethoxy)benzyl]sulfonyl}-1-oxo-2-propanyl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
(2R)-1-[(Cyanomethyl)amino]-3-{[2-(difluoromethoxy)benzyl]sulfonyl}-1-oxo-2-propanyl 4-morpholinecarboxylate [ACD/IUPAC Name]
4-Morpholinecarboxylate de (2R)-1-[(cyanométhyl)amino]-3-{[2-(difluorométhoxy)benzyl]sulfonyl}-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, (1R)-2-[(cyanomethyl)amino]-1-[[[[2-(difluoromethoxy)phenyl]methyl]sulfonyl]methyl]-2-oxoethyl ester [ACD/Index Name]
(1R)-1-(cyanomethylcarbamoyl)-2-{[2-(difluoromethoxy)phenyl]methanesulfonyl}ethyl morpholine-4-carboxylate
(1R)-1-[(cyanomethyl)carbamoyl]-2-({[2-(difluoromethoxy)phenyl]methane}sulfonyl)ethyl morpholine-4-carboxylate
(1R)-1-[(cyanomethyl)carbamoyl]-2-{[2-(difluoromethoxy)phenyl]methanesulfonyl}ethyl morpholine-4-carboxylate
MO9

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

Density: 1.4±0.1 g/cm3
Boiling Point: 730.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 395.8±32.9 °C
Index of Refraction: 1.541
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.20
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.18
Polar Surface Area: 143 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 325.4±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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-014  (Modified Grain method)
    Subcooled liquid VP: 3.16E-011 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):  197.1
       log Kow used: -0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -18.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9091
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9294  (months      )
   Biowin4 (Primary Survey Model) :   3.5832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2208
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9599
 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):  4.21E-009 Pa (3.16E-011 mm Hg)
  Log Koa (Koawin est  ): 17.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  712 
       Octanol/air (Koa) model:  1.75E+005 
   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 = 134.3693 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 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    :  411.5
      Log Koc:  2.614 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.547E-016  L/mol-sec
  Kb Half-Life at pH 8: 4.830E+013  years  
  Kb Half-Life at pH 7: 4.830E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.911E+017  hours   (1.213E+016 days)
    Half-Life from Model Lake : 3.176E+018  hours   (1.323E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.61e-009       1.91         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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