PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | (2E)-2-[(Aminooxy)methyl]-3-{3-ethoxy-4-hydroxy-5-[(phenylsulfanyl)methyl]phenyl}acrylonitrile | C19H20N2O3S

(2E)-2-[(Aminooxy)methyl]-3-{3-ethoxy-4-hydroxy-5-[(phenylsulfanyl)methyl]phenyl}acrylonitrile

  • Molecular FormulaC19H20N2O3S
  • Average mass356.439 Da
  • Monoisotopic mass356.119476 Da
  • ChemSpider ID5037501
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-[(Aminooxy)methyl]-3-{3-ethoxy-4-hydroxy-5-[(phenylsulfanyl)methyl]phenyl}acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-[(Aminooxy)methyl]-3-{3-ethoxy-4-hydroxy-5-[(phenylsulfanyl)methyl]phenyl}acrylonitrile [ACD/IUPAC Name]
(2E)-2-[(Aminooxy)méthyl]-3-{3-éthoxy-4-hydroxy-5-[(phénylsulfanyl)méthyl]phényl}acrylonitrile [French] [ACD/IUPAC Name]
2-Propenenitrile, 2-[(aminooxy)methyl]-3-[3-ethoxy-4-hydroxy-5-[(phenylthio)methyl]phenyl]-, (2E)- [ACD/Index Name]
STO536

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 596.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 314.6±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.69
ACD/KOC (pH 5.5): 1579.14
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 204.82
ACD/KOC (pH 7.4): 1564.86
Polar Surface Area: 114 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 277.5±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-012  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  4.729
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.68 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.784E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -15.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2607
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0901
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5365
 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):  1.19E-007 Pa (8.94E-010 mm Hg)
  Log Koa (Koawin est  ): 18.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.2 
       Octanol/air (Koa) model:  2.1E+006 
   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 =  95.8258 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.339 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.682500 E-17 cm3/molecule-sec
      Half-Life =     1.679 Days (at 7E11 mol/cm3)
      Half-Life =     40.299 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.375E+005
      Log Koc:  5.730 

 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 = 1.837 (BCF = 68.65)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.981E+014  hours   (8.254E+012 days)
    Half-Life from Model Lake : 2.161E+015  hours   (9.004E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       6.1e-008        2.51         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement