ChemSpider 2D Image | Ethyl (1'-bromo-4'H-spiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.0~2,5~.0~3,8~.0~4,7~]nonan]-4'-yl)carbamate | C14H16BrNO4

Ethyl (1'-bromo-4'H-spiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonan]-4'-yl)carbamate

  • Molecular FormulaC14H16BrNO4
  • Average mass342.185 Da
  • Monoisotopic mass341.026276 Da
  • ChemSpider ID10009211

More details:

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

Carbamic acid, N-(1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonan]-4'-yl)-, ethyl ester [ACD/Index Name]
Ethyl (1'-bromo-4'H-spiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonan]-4'-yl)carbamate [ACD/IUPAC Name]
720671-87-4 [RN]
ethyl (1'-bromospiro[[1,3]dioxolane-2,9'-pentacyclo[4.3.0.0(2,5).0(3,8).0(4,7)]nonan]-4'-yl)carbamate
ethyl 1-bromospiro(pentacyclo[4.3.0.02,5.03,8.04,7]nonane-9,1'-[1,3]-dioxolane)-4-ylcarbamate
MPHRYCFTYHKDSR-UHFFFAOYSA-N

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

AB-131/42302797 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 454.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.4±28.7 °C
    Index of Refraction: 1.680
    Molar Refractivity: 71.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 2.87
    ACD/KOC (pH 5.5): 74.08
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 2.87
    ACD/KOC (pH 7.4): 74.07
    Polar Surface Area: 57 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 66.4±5.0 dyne/cm
    Molar Volume: 188.4±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-006  (Modified Grain method)
    Subcooled liquid VP: 8.6E-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):  80.55
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.834E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -10.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6285
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7715  (months      )
   Biowin4 (Primary Survey Model) :   3.1032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1171
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3789
 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):  0.0115 Pa (8.6E-005 mm Hg)
  Log Koa (Koawin est  ): 12.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000262 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00936 
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5826 E-12 cm3/molecule-sec
      Half-Life =     0.923 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.75
      Log Koc:  1.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.043 (BCF = 11.04)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+009  hours   (6.975E+007 days)
    Half-Life from Model Lake : 1.826E+010  hours   (7.609E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       4.15e-006       22.2         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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