ChemSpider 2D Image | oxyfenamate | C11H15NO3

oxyfenamate

  • Molecular FormulaC11H15NO3
  • Average mass209.242 Da
  • Monoisotopic mass209.105194 Da
  • ChemSpider ID5549

More details:






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

1,2-Butanediol, 2-phenyl-, 1-carbamate [ACD/Index Name]
1349
200-017-5 [EINECS]
2-Hydroxy-2-phenylbutyl carbamate [ACD/IUPAC Name]
2-Hydroxy-2-phenylbutylcarbamat [German] [ACD/IUPAC Name]
50-19-1 [RN]
b-Ethyl-b-hydroxyphenethyl Carbamate
b-Ethyl-b-hydroxyphenethyl Carbamic Acid Ester
Carbamate de 2-hydroxy-2-phénylbutyle [French] [ACD/IUPAC Name]
Carbamic Acid b-Ethyl-b-hydroxyphenethyl Ester
More...

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

MD0414799X [DBID]
UNII:MD0414799X [DBID]
AIDS126394 [DBID]
AIDS-126394 [DBID]
AL 0361 [DBID]
AL-0361 [DBID]
BRN 2213242 [DBID]
NSC 108034 [DBID]
NSC108034 [DBID]
NSC-108034 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1693 (estimated with error: 89) NIST Spectra mainlib_27906
    • Retention Index (Normal Alkane):

      1724 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 50191; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 415.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 205.1±26.8 °C
Index of Refraction: 1.546
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.53
ACD/KOC (pH 5.5): 118.32
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.53
ACD/KOC (pH 7.4): 118.32
Polar Surface Area: 73 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 177.3±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-005  (Modified Grain method)
    MP  (exp database):  55 deg C
    Subcooled liquid VP: 3.13E-005 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):  4552
       log Kow used: 1.10 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.5e+004 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17589 mg/L
    Wat Sol (Exper. database match) =  25000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.980E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -10.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6716
   Biowin2 (Non-Linear Model)     :   0.7545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2541
   Biowin6 (MITI Non-Linear Model):   0.2283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2153
 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):  0.00417 Pa (3.13E-005 mm Hg)
  Log Koa (Koawin est  ): 12.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000719 
       Octanol/air (Koa) model:  0.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0253 
       Mackay model           :  0.0544 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8884 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70
      Log Koc:  1.845 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.143 (BCF = 1.39)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.102E+009  hours   (1.293E+008 days)
    Half-Life from Model Lake : 3.384E+010  hours   (1.41E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.51e-006       9.2          1000       
   Water     39.6            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement