ChemSpider 2D Image | MFCD20036287 | C10H17NO2

MFCD20036287

  • Molecular FormulaC10H17NO2
  • Average mass183.247 Da
  • Monoisotopic mass183.125931 Da
  • ChemSpider ID14028785

More details:

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

151978-50-6 [RN]
2-Methyl-2-propanyl 4-pentyn-1-ylcarbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-pentin-1-ylcarbamat [German] [ACD/IUPAC Name]
4-Pentyn-1-ylcarbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
4-Pentynylcarbamic acid tert-butyl ester
Carbamic acid, N-4-pentyn-1-yl-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD20036287
N-BOC-4-PENTYNE-1-AMINE
N-Boc-5-amino-1-pentyne
tert-Butyl (4-pentynyl)carbamate
More...

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

6918435 [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: 267.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.5±3.0 kJ/mol
    Flash Point: 115.4±22.6 °C
    Index of Refraction: 1.456
    Molar Refractivity: 51.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.60
    ACD/KOC (pH 5.5): 324.22
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.60
    ACD/KOC (pH 7.4): 324.21
    Polar Surface Area: 38 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 33.6±3.0 dyne/cm
    Molar Volume: 189.7±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0448  (Modified Grain method)
    Subcooled liquid VP: 0.061 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):  380.9
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  706.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.836E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -5.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5559
   Biowin2 (Non-Linear Model)     :   0.4238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3406
   Biowin6 (MITI Non-Linear Model):   0.3544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3411
 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):  8.13 Pa (0.061 mm Hg)
  Log Koa (Koawin est  ): 8.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E-007 
       Octanol/air (Koa) model:  2.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-005 
       Mackay model           :  2.95E-005 
       Octanol/air (Koa) model:  0.00198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3799 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.003 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.14E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  437
      Log Koc:  2.641 

 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 = 1.233 (BCF = 17.11)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+004  hours   (422.4 days)
    Half-Life from Model Lake : 1.107E+005  hours   (4612 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.288           12           1000       
   Water     19.9            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement