ChemSpider 2D Image | 2-Methyl-2-propanyl (6,6-dimethoxy-3-oxo-1,4-cyclohexadien-1-yl)carbamate | C13H19NO5

2-Methyl-2-propanyl (6,6-dimethoxy-3-oxo-1,4-cyclohexadien-1-yl)carbamate

  • Molecular FormulaC13H19NO5
  • Average mass269.294 Da
  • Monoisotopic mass269.126312 Da
  • ChemSpider ID9261943

More details:






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

(6,6-Diméthoxy-3-oxo-1,4-cyclohexadién-1-yl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (6,6-dimethoxy-3-oxo-1,4-cyclohexadien-1-yl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(6,6-dimethoxy-3-oxo-1,4-cyclohexadien-1-yl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(6,6-dimethoxy-3-oxo-1,4-cyclohexadien-1-yl)-, 1,1-dimethylethyl ester [ACD/Index Name]
175552-82-6 [RN]
MFCD24465646
t-Butyl (6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate
tert-butyl (6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate
tert-butyl (6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate(WXC06636)
tert-butyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 376.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 181.3±27.9 °C
    Index of Refraction: 1.505
    Molar Refractivity: 68.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.11
    ACD/KOC (pH 5.5): 182.32
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.75
    ACD/KOC (pH 7.4): 175.79
    Polar Surface Area: 74 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 40.2±5.0 dyne/cm
    Molar Volume: 232.2±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) =  1.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  347.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  121.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.67E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000152 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):  2152
           log Kow used: 1.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.45E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.750E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.09  (KowWin est)
      Log Kaw used:  -11.740  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.830
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.3569
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0933  (months      )
       Biowin4 (Primary Survey Model) :   3.3043  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1440
       Biowin6 (MITI Non-Linear Model):   0.0381
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3572
     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):  0.0203 Pa (0.000152 mm Hg)
      Log Koa (Koawin est  ): 12.830
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000148 
           Octanol/air (Koa) model:  1.66 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00532 
           Mackay model           :  0.0117 
           Octanol/air (Koa) model:  0.993 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  34.3900 E-12 cm3/molecule-sec
          Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.732 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
          Half-Life =     3.274 Days (at 7E11 mol/cm3)
          Half-Life =     78.583 Hrs
       Fraction sorbed to airborne particulates (phi): 0.00851 (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 :  5.066E-005  L/mol-sec
      Kb Half-Life at pH 8:     433.503  years  
      Kb Half-Life at pH 7:    4335.029  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.141 (BCF = 1.384)
           log Kow used: 1.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.159E+010  hours   (8.996E+008 days)
        Half-Life from Model Lake : 2.355E+011  hours   (9.814E+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       4.66e-007       6.82         1000       
       Water     42.1            1.44e+003    1000       
       Soil      57.9            2.88e+003    1000       
       Sediment  0.0919          1.3e+004     0          
         Persistence Time: 1.31e+003 hr
    
    
    
    
                        

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