ChemSpider 2D Image | 2-Methyl-2-propanyl {2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl}carbamate | C15H22N2O5

2-Methyl-2-propanyl {2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl}carbamate

  • Molecular FormulaC15H22N2O5
  • Average mass310.346 Da
  • Monoisotopic mass310.152863 Da
  • ChemSpider ID2821440

More details:

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

{2-[(2,5-Diméthoxyphényl)amino]-2-oxoéthyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
[1021998-84-4] [RN]
1021998-84-4 [RN]
BS-5610
carbamic acid, [2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl]-, 1,1-dimethylethyl ester
MFCD17649685
N-(tert-butoxycarbonyl)-N1-(2,5-dimethoxyphenyl)glycinamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 483.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 246.1±27.3 °C
Index of Refraction: 1.533
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.42
ACD/KOC (pH 5.5): 342.76
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.41
ACD/KOC (pH 7.4): 342.57
Polar Surface Area: 86 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 265.4±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 5.66E-007 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):  1042
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  751.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.350E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -10.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9694
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0841  (months      )
   Biowin4 (Primary Survey Model) :   3.7998  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4062
   Biowin6 (MITI Non-Linear Model):   0.2319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3682
 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):  7.55E-005 Pa (5.66E-007 mm Hg)
  Log Koa (Koawin est  ): 11.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  0.0481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.5662 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.7
      Log Koc:  2.048 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.545E-005  L/mol-sec
  Kb Half-Life at pH 8:     862.963  years  
  Kb Half-Life at pH 7:    8629.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.211 (BCF = 1.627)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.457E+008  hours   (2.274E+007 days)
    Half-Life from Model Lake : 5.953E+009  hours   (2.481E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.72e-005       2            1000       
   Water     40.7            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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