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ChemSpider 2D Image | Quwenzhi | C11H21NO3

Quwenzhi

  • Molecular FormulaC11H21NO3
  • Average mass215.289 Da
  • Monoisotopic mass215.152145 Da
  • ChemSpider ID94028

More details:

Featured data source
The Merck Index Online

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

257-835-0 [EINECS]
3-[Acetyl(butyl)amino]propionic acid ethyl ester
52304-36-6 [RN]
Ethyl 3-(N-acetyl-N-butylamino)propionate
ethyl 3-(N-butylacetamido)propanoate
Ethyl 3-(N-butylacetamido)propionate
ethyl 3-[acetyl(butyl)amino]propanoate
Ethyl Butylacetylaminopropionate
ethyl N-acetyl-N-butyl-β-alaninate
Ethyl N-acetyl-N-butyl-β-alaninate [ACD/IUPAC Name]
More...

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

11343172 [DBID]
65GQA237EH [DBID]
IR 3535 [DBID]
Merck 3535 [DBID]
UNII:65GQA237EH [DBID]
UNII-65GQA237EH [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: 314.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.6±3.0 kJ/mol
    Flash Point: 144.2±23.2 °C
    Index of Refraction: 1.450
    Molar Refractivity: 58.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.14
    ACD/KOC (pH 5.5): 231.79
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.14
    ACD/KOC (pH 7.4): 231.79
    Polar Surface Area: 47 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 33.7±3.0 dyne/cm
    Molar Volume: 218.0±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000363  (Modified Grain method)
    Subcooled liquid VP: 0.00126 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):  1867
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4940.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.508E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -7.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1378
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1077  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2406  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8397
   Biowin6 (MITI Non-Linear Model):   0.9070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0396
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.168 Pa (0.00126 mm Hg)
  Log Koa (Koawin est  ): 9.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-005 
       Octanol/air (Koa) model:  0.000367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000645 
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  0.0285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2693 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.9
      Log Koc:  2.037 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.821E-002  L/mol-sec
  Kb Half-Life at pH 8:     137.810  days   
  Kb Half-Life at pH 7:       3.773  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.464 (BCF = 2.908)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.624E+006  hours   (6.767E+004 days)
    Half-Life from Model Lake : 1.772E+007  hours   (7.382E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0109          8.77         1000       
   Water     29.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 648 hr

    Click to predict properties on the Chemicalize site


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