ChemSpider 2D Image | Spiro[1,3-benzodioxole-2,1'-cyclohexan]-4-yl acetyl(methyl)carbamate | C16H19NO5

Spiro[1,3-benzodioxole-2,1'-cyclohexan]-4-yl acetyl(methyl)carbamate

  • Molecular FormulaC16H19NO5
  • Average mass305.326 Da
  • Monoisotopic mass305.126312 Da
  • ChemSpider ID189108

More details:

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

Acétyl(méthyl)carbamate de spiro[1,3-benzodioxole-2,1'-cyclohexan]-4-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-acetyl-N-methyl-, spiro[1,3-benzodioxole-2,1'-cyclohexan]-4-yl ester [ACD/Index Name]
Spiro[1,3-benzodioxole-2,1'-cyclohexan]-4-yl acetyl(methyl)carbamate [ACD/IUPAC Name]
Spiro[1,3-benzodioxole-2,1'-cyclohexan]-4-yl-acetyl(methyl)carbamat [German] [ACD/IUPAC Name]
40374-18-3 [RN]
53348-55-3 [RN]
Acetylmethylcarbamic acid spiro(1,3-benzodioxole-2,1'-cyclohexan)-4-yl ester
Carbamic acid, acetylmethyl-, spiro(1,3-benzodioxole-2,1'-cyclohexan)-4-yl ester
Spiro(1,3-benzodioxole-2,1'-cyclohexan)-4-ol, acetylmethylcarbamate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 423.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 209.8±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 78.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.94
ACD/KOC (pH 5.5): 946.52
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.94
ACD/KOC (pH 7.4): 946.52
Polar Surface Area: 65 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 235.0±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.57E-006 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):  6.518
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.385E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -7.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6821
   Biowin2 (Non-Linear Model)     :   0.8094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1961  (months      )
   Biowin4 (Primary Survey Model) :   3.4080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3860
   Biowin6 (MITI Non-Linear Model):   0.1594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1876
 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):  0.000209 Pa (1.57E-006 mm Hg)
  Log Koa (Koawin est  ): 11.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.341 
       Mackay model           :  0.534 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8245 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.84
      Log Koc:  1.986 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.129E-007  L/mol-sec
  Kb Half-Life at pH 8: 3.081E+004  years  
  Kb Half-Life at pH 7: 3.081E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.225 (BCF = 167.8)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.931E+006  hours   (1.221E+005 days)
    Half-Life from Model Lake : 3.198E+007  hours   (1.332E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.00273         7.37         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.61            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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