ChemSpider 2D Image | DIOXACARB | C11H13NO4

DIOXACARB

  • Molecular FormulaC11H13NO4
  • Average mass223.225 Da
  • Monoisotopic mass223.084457 Da
  • ChemSpider ID21901

More details:






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

2-(1,3-Dioxolan-2-yl)phenyl methylcarbamate [ACD/IUPAC Name]
2-(1,3-Dioxolan-2-yl)phenyl-methylcarbamat [German] [ACD/IUPAC Name]
230-253-4 [EINECS]
6988-21-2 [RN]
DIOXACARB
Méthylcarbamate de 2-(1,3-dioxolan-2-yl)phényle [French] [ACD/IUPAC Name]
Phenol, 2-(1,3-dioxolan-2-yl)-, methylcarbamate [ACD/Index Name]
[2-(1,3-dioxolan-2-yl)phenyl] N-methylcarbamate
2-(1,3-Dioxolan-2-yl)phenol methylcarbamate
2-(1,3-dioxolan-2-yl)phenyl N-methylcarbamate
More...

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

698BEK3133 [DBID]
ENT 27389 [DBID]
45454_RIEDEL [DBID]
AI3-27389 [DBID]
BRN 1348191 [DBID]
C 8353 [DBID]
C-8353 [DBID]
Caswell No. 393A [DBID]
Ciba 8353 [DBID]
ENT 27,389 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1791 (estimated with error: 89) NIST Spectra mainlib_290481, replib_290065, replib_366447
    • Retention Index (Normal Alkane):

      1849.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 6988212; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) 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: 320.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 147.5±27.9 °C
Index of Refraction: 1.534
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.79
ACD/KOC (pH 5.5): 90.33
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.79
ACD/KOC (pH 7.4): 90.33
Polar Surface Area: 57 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 181.4±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) =  0.25
    Log Kow (Exper. database match) =  0.67
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-005  (Modified Grain method)
    MP  (exp database):  114.5 deg C
    VP  (exp database):  3.00E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 2.3E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8860
       log Kow used: 0.67 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6000 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33234 mg/L
    Wat Sol (Exper. database match) =  6000.00
       Exper. Ref:  SHIU,WY ET AL (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.47E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.261E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (exp database)
  Log Kaw used:  -9.221  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0261
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0705
   Biowin6 (MITI Non-Linear Model):   0.0774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3467
 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):  0.000307 Pa (2.3E-006 mm Hg)
  Log Koa (Koawin est  ): 9.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00978 
       Octanol/air (Koa) model:  0.00191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.261 
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6321 E-12 cm3/molecule-sec
      Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.714  days   
  Kb Half-Life at pH 7:      17.143  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (expkow database)

 Volatilization from Water:
    Henry LC:  1.47E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 5.951E+007  hours   (2.479E+006 days)
    Half-Life from Model Lake : 6.492E+008  hours   (2.705E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000198        12.4         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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