ChemSpider 2D Image | 3-Isopropyl-2-methyl-6-(4-morpholinyl)-4-hexyn-3-yl acetate | C16H27NO3

3-Isopropyl-2-methyl-6-(4-morpholinyl)-4-hexyn-3-yl acetate

  • Molecular FormulaC16H27NO3
  • Average mass281.391 Da
  • Monoisotopic mass281.199097 Da
  • ChemSpider ID597570

More details:

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

3-Isopropyl-2-methyl-6-(4-morpholinyl)-4-hexin-3-yl-acetat [German] [ACD/IUPAC Name]
3-Isopropyl-2-methyl-6-(4-morpholinyl)-4-hexyn-3-yl acetate [ACD/IUPAC Name]
3-Isopropyl-2-methyl-6-(morpholin-4-yl)hex-4-yn-3-yl acetate
4-Hexyn-3-ol, 2-methyl-3-(1-methylethyl)-6-(4-morpholinyl)-, acetate (ester) [ACD/Index Name]
Acétate de 3-isopropyl-2-méthyl-6-(4-morpholinyl)-4-hexyn-3-yle [French] [ACD/IUPAC Name]
(2-METHYL-6-MORPHOLIN-4-YL-3-PROPAN-2-YLHEX-4-YN-3-YL) ACETATE
1,1-bis(methylethyl)-4-morpholin-4-ylbut-2-ynyl acetate
1,1-diisopropyl-4-(4-morpholinyl)-2-butyn-1-yl acetate
2-methyl-6-(morpholin-4-yl)-3-(propan-2-yl)hex-4-yn-3-yl acetate
Acetic acid 1,1-diisopropyl-4-morpholin-4-yl-but-2-ynyl ester

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

A2082/0087552 [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: 367.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 176.0±26.5 °C
Index of Refraction: 1.478
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 92.27
ACD/KOC (pH 5.5): 836.91
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.14
ACD/KOC (pH 7.4): 1026.23
Polar Surface Area: 39 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 278.8±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000326 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):  893.7
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7018.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -7.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0512
   Biowin2 (Non-Linear Model)     :   0.0136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2419  (months      )
   Biowin4 (Primary Survey Model) :   3.2195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2320
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8420
 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):  0.0435 Pa (0.000326 mm Hg)
  Log Koa (Koawin est  ): 10.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  0.00551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00249 
       Mackay model           :  0.00549 
       Octanol/air (Koa) model:  0.306 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.9889 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 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): 0.00399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  463.4
      Log Koc:  2.666 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.595E-004  L/mol-sec
  Kb Half-Life at pH 8:      33.304  years  
  Kb Half-Life at pH 7:     333.037  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.332 (BCF = 21.47)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.063E+006  hours   (8.597E+004 days)
    Half-Life from Model Lake : 2.251E+007  hours   (9.379E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.00249         1.41         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.152           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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