ChemSpider 2D Image | tert-butyl 3-formylphenylcarbamate | C12H15NO3

tert-butyl 3-formylphenylcarbamate

  • Molecular FormulaC12H15NO3
  • Average mass221.252 Da
  • Monoisotopic mass221.105194 Da
  • ChemSpider ID16160362

More details:






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

(3-Formylphényl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3-formylphenyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3-formylphenyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(3-formylphenyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD06660380 [MDL number]
tert-Butyl (3-formylphenyl)carbamate
tert-butyl 3-formylphenylcarbamate
(3-Formylphenyl)carbamic acid tert-butyl ester
(3-Formyl-phenyl)-carbamic acid tert-butyl ester
(3-Formyl-phenyl)-carbamicacidtert-butylester
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-42064]
    • Safety:

      20/21/22 Novochemy [NC-42064]
      20/21/36/37/39 Novochemy [NC-42064]
      GHS07; GHS09 Novochemy [NC-42064]
      H332; H403 Novochemy [NC-42064]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-42064]
      Warning Novochemy [NC-42064]
      Xn Novochemy [NC-42064]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 290.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.5±22.6 °C
Index of Refraction: 1.576
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.08
ACD/KOC (pH 5.5): 589.36
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.08
ACD/KOC (pH 7.4): 589.36
Polar Surface Area: 55 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 190.1±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000151  (Modified Grain method)
    Subcooled liquid VP: 0.000672 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):  129.6
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.392E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -8.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8225
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5235
   Biowin6 (MITI Non-Linear Model):   0.5594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0040
 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):  0.0896 Pa (0.000672 mm Hg)
  Log Koa (Koawin est  ): 11.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-005 
       Octanol/air (Koa) model:  0.032 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  0.719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0170 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.17
      Log Koc:  1.558 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.798E-004  L/mol-sec
  Kb Half-Life at pH 8:      37.878  years  
  Kb Half-Life at pH 7:     378.784  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.480 (BCF = 30.19)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.857E+006  hours   (2.857E+005 days)
    Half-Life from Model Lake : 7.481E+007  hours   (3.117E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.00099         6.58         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.215           8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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