ChemSpider 2D Image | 2-Methyl-2-propanyl (4-butoxyphenyl)carbamate | C15H23NO3

2-Methyl-2-propanyl (4-butoxyphenyl)carbamate

  • Molecular FormulaC15H23NO3
  • Average mass265.348 Da
  • Monoisotopic mass265.167786 Da
  • ChemSpider ID4121242

More details:

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

(4-Butoxyphényl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (4-butoxyphenyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(4-butoxyphenyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(4-butoxyphenyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
(4-Butoxy-phenyl)-carbamic acid tert-butyl ester
(tert-butoxy)-N-(4-butoxyphenyl)carboxamide
876187-94-9 [RN]
AC1NKLNP
AGN-PC-0LJS5R
ARONIS012208
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43385733 [DBID]
ZINC07649670 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 329.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 153.0±23.2 °C
    Index of Refraction: 1.521
    Molar Refractivity: 76.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 784.50
    ACD/KOC (pH 5.5): 4107.22
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 784.52
    ACD/KOC (pH 7.4): 4107.33
    Polar Surface Area: 48 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 252.0±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000239 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):  2.002
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.011E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -6.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7572
   Biowin2 (Non-Linear Model)     :   0.9321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3248
   Biowin6 (MITI Non-Linear Model):   0.2409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2599
 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):  0.0319 Pa (0.000239 mm Hg)
  Log Koa (Koawin est  ): 11.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-005 
       Octanol/air (Koa) model:  0.0397 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00339 
       Mackay model           :  0.00748 
       Octanol/air (Koa) model:  0.761 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7461 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  818.2
      Log Koc:  2.913 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.290E-004  L/mol-sec
  Kb Half-Life at pH 8:     170.291  years  
  Kb Half-Life at pH 7:    1702.911  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.894 (BCF = 784.1)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+005  hours   (5621 days)
    Half-Life from Model Lake : 1.472E+006  hours   (6.132E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0373          5.16         1000       
   Water     10.5            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  11.5            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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