ChemSpider 2D Image | Boc-amide | C5H11NO2

Boc-amide

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID70313

More details:

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

1,1-Dimethylethyl carbamate
224-209-3 [EINECS]
2-Methyl-2-propanyl carbamate [ACD/IUPAC Name]
2-Methyl-2-propanylcarbamat [German] [ACD/IUPAC Name]
4248-19-5 [RN]
Boc-amide
Carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Carbamic acid, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD00007962 [MDL number]
tert-Butyl carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

167398_ALDRICH [DBID]
21759_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC131089 [DBID]
ZINC00388418 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 196.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 82.4±15.0 °C
Index of Refraction: 1.429
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.01
ACD/KOC (pH 5.5): 57.28
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 57.28
Polar Surface Area: 52 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 118.3±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) =  0.85
    Log Kow (Exper. database match) =  0.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.937  (Modified Grain method)
    MP  (exp database):  105-108 deg C
    Subcooled liquid VP: 5.68 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):  3.999e+004
       log Kow used: 0.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.46e+005 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45869 mg/L
    Wat Sol (Exper. database match) =  146000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.612E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (exp database)
  Log Kaw used:  -5.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5874
   Biowin2 (Non-Linear Model)     :   0.6528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3890
   Biowin6 (MITI Non-Linear Model):   0.5050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  757 Pa (5.68 mm Hg)
  Log Koa (Koawin est  ): 5.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E-009 
       Octanol/air (Koa) model:  1.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-007 
       Mackay model           :  3.17E-007 
       Octanol/air (Koa) model:  1.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2018 E-12 cm3/molecule-sec
      Half-Life =     3.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.3E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.02
      Log Koc:  1.415 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (expkow database)

 Volatilization from Water:
    Henry LC:  9.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6845  hours   (285.2 days)
    Half-Life from Model Lake : 7.476E+004  hours   (3115 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.968           80.2         1000       
   Water     46.8            900          1000       
   Soil      52.1            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 827 hr

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