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Search term: MF = 'C_{12}H_{25}NO_{3}'
ChemSpider 2D Image | 2-Methyl-2-propanyl (7-hydroxyheptyl)carbamate | C12H25NO3

2-Methyl-2-propanyl (7-hydroxyheptyl)carbamate

  • Molecular FormulaC12H25NO3
  • Average mass231.332 Da
  • Monoisotopic mass231.183441 Da
  • ChemSpider ID8529292

More details:

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

(7-Hydroxyheptyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (7-hydroxyheptyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(7-hydroxyheptyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(7-hydroxyheptyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
(7-Hydroxy-heptyl)-carbamic acid tert-butyl ester
173436-02-7 [RN]
MFCD02094527
tert-butyl (7-hydroxyheptyl)carbamate
tert-butyl N-(7-hydroxyheptyl)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: 348.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.7±6.0 kJ/mol
Flash Point: 164.8±23.2 °C
Index of Refraction: 1.458
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.27
ACD/KOC (pH 5.5): 566.45
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.27
ACD/KOC (pH 7.4): 566.45
Polar Surface Area: 59 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 236.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-006  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  121.7
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  931.6 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]:  2.209E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -8.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6918
   Biowin2 (Non-Linear Model)     :   0.5319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5563
   Biowin6 (MITI Non-Linear Model):   0.6757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5778
 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):  0.00516 Pa (3.87E-005 mm Hg)
  Log Koa (Koawin est  ): 11.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000581 
       Octanol/air (Koa) model:  0.0931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0206 
       Mackay model           :  0.0444 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0441 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.94
      Log Koc:  1.919 

 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 = 1.456 (BCF = 28.56)
       log Kow used: 2.80 (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:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.000326        11.1         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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