ChemSpider 2D Image | 2-Methyl-2-propanyl (12-aminododecyl)carbamate | C17H36N2O2

2-Methyl-2-propanyl (12-aminododecyl)carbamate

  • Molecular FormulaC17H36N2O2
  • Average mass300.480 Da
  • Monoisotopic mass300.277679 Da
  • ChemSpider ID3328565

More details:

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

(12-Aminododécyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (12-aminododecyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(12-aminododecyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(12-aminododecyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
1,12-Diaminododecane N-BOC protected, tert-Butyl (12-aminododec-1-yl)carbamate
1,12-Diaminododecane N-BOC protected; tert-Butyl (12-aminododec-1-yl)carbamate
1,12-Diaminododecane, N-BOC protected
1,12-Diaminododecane, N-BOC protected, tert-Butyl (12-aminododec-1-yl)carbamate
1,12-Diaminododecane, N-BOC protected; tert-Butyl (12-aminododec-1-yl)carbamate
109792-60-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 409.2±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 201.3±21.2 °C
Index of Refraction: 1.464
Molar Refractivity: 89.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 4.69
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 7.79
Polar Surface Area: 64 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 325.2±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-006  (Modified Grain method)
    Subcooled liquid VP: 5.3E-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):  4.089
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.492E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -7.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6539
   Biowin2 (Non-Linear Model)     :   0.2969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4698
   Biowin6 (MITI Non-Linear Model):   0.4005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7523
 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):  0.00707 Pa (5.3E-005 mm Hg)
  Log Koa (Koawin est  ): 12.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000425 
       Octanol/air (Koa) model:  2.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0151 
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6325 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.397E+004
      Log Koc:  4.643 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.227E-006  L/mol-sec
  Kb Half-Life at pH 8:    9862.612  years  
  Kb Half-Life at pH 7: 9.863E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.342 (BCF = 219.6)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.15E+006  hours   (8.959E+004 days)
    Half-Life from Model Lake : 2.346E+007  hours   (9.774E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.0026          4.45         1000       
   Water     6.88            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  26.7            8.1e+003     0          
     Persistence Time: 2.44e+003 hr

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