ChemSpider 2D Image | 2-Methyl-2-propanyl [3-(4-aminophenoxy)propyl]carbamate | C14H22N2O3

2-Methyl-2-propanyl [3-(4-aminophenoxy)propyl]carbamate

  • Molecular FormulaC14H22N2O3
  • Average mass266.336 Da
  • Monoisotopic mass266.163055 Da
  • ChemSpider ID9955135

More details:






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

[3-(4-Aminophénoxy)propyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [3-(4-aminophenoxy)propyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[3-(4-aminophenoxy)propyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[3-(4-aminophenoxy)propyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
1-amino-4-[3-[N-(tert-butoxycarbonyl)amino]propan-1-yloxy]benzene
4-[3-(Boc-amino)propyloxyl]aniline
623562-56-1 [RN]
MFCD11926926
NS-04207
tert-Butyl (3-(4-aminophenoxy)propyl)carbamate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 440.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.3±23.2 °C
Index of Refraction: 1.527
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 16.24
ACD/KOC (pH 5.5): 229.42
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.70
ACD/KOC (pH 7.4): 334.96
Polar Surface Area: 74 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 243.6±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-006  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  109.9
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  423.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -10.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4145
   Biowin2 (Non-Linear Model)     :   0.2412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1587  (months      )
   Biowin4 (Primary Survey Model) :   3.4724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1638
   Biowin6 (MITI Non-Linear Model):   0.0815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1404
 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):  0.0058 Pa (4.35E-005 mm Hg)
  Log Koa (Koawin est  ): 13.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  4.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9617 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  586.7
      Log Koc:  2.768 

 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 = 1.321 (BCF = 20.93)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.744E+009  hours   (7.265E+007 days)
    Half-Life from Model Lake : 1.902E+010  hours   (7.926E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       3.1e-006        2.21         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr




                    

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