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Search term: MF = 'C_{12}H_{25}NO_{3}'
ChemSpider 2D Image | MFCD14636538 | C12H25NO3

MFCD14636538

  • Molecular FormulaC12H25NO3
  • Average mass231.332 Da
  • Monoisotopic mass231.183441 Da
  • ChemSpider ID8280832

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-3-(BOC-AMINO)-2,4-DIMETHYL-2-PENTANOL
[(3S)-2-Hydroxy-2,4-diméthyl-3-pentanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
157035-77-3 [RN]
2-Methyl-2-propanyl [(3S)-2-hydroxy-2,4-dimethyl-3-pentanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(3S)-2-hydroxy-2,4-dimethyl-3-pentanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-2-hydroxy-2-methyl-1-(1-methylethyl)propyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD14636538
(S)-tert-Butyl (2-hydroxy-2,4-dimethylpentan-3-yl)carbamate
tert-butyl N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 324.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.7±6.0 kJ/mol
Flash Point: 150.0±23.2 °C
Index of Refraction: 1.455
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.33
ACD/KOC (pH 5.5): 607.54
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.33
ACD/KOC (pH 7.4): 607.54
Polar Surface Area: 59 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 237.3±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00028  (Modified Grain method)
    Subcooled liquid VP: 0.000659 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):  202.1
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6439.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.217E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -8.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3491
   Biowin2 (Non-Linear Model)     :   0.0622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2170  (months      )
   Biowin4 (Primary Survey Model) :   3.4007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0172
   Biowin6 (MITI Non-Linear Model):   0.0475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7211
 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):  0.0879 Pa (0.000659 mm Hg)
  Log Koa (Koawin est  ): 11.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-005 
       Octanol/air (Koa) model:  0.0512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00123 
       Mackay model           :  0.00272 
       Octanol/air (Koa) model:  0.804 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1029 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.77
      Log Koc:  1.641 

 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 = 1.257 (BCF = 18.07)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.188E+007  hours   (9.117E+005 days)
    Half-Life from Model Lake : 2.387E+008  hours   (9.945E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.000231        3.42         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.132           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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