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ChemSpider 2D Image | aloracetam | C11H16N2O2

aloracetam

  • Molecular FormulaC11H16N2O2
  • Average mass208.257 Da
  • Monoisotopic mass208.121185 Da
  • ChemSpider ID155069

More details:

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

119610-26-3 [RN]
Acetamide, N-[2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)ethyl]- [ACD/Index Name]
aloracetam [INN]
aloracetam [Spanish] [INN]
aloracétam [French] [INN]
aloracetamum [Latin] [INN]
N-(2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)ethyl)acetamide
N-[2-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(3-Formyl-2,5-diméthyl-1H-pyrrol-1-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6512 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 441.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.6±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 58.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.81
ACD/KOC (pH 5.5): 72.97
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.81
ACD/KOC (pH 7.4): 72.97
Polar Surface Area: 51 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 37.5±7.0 dyne/cm
Molar Volume: 188.6±7.0 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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-006  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  3745
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44470 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.976E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -10.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2525
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8123  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8210
   Biowin6 (MITI Non-Linear Model):   0.8527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4758
 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):  0.00269 Pa (2.02E-005 mm Hg)
  Log Koa (Koawin est  ): 12.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0387 
       Mackay model           :  0.0818 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.1663 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.1
      Log Koc:  2.241 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.224 (BCF = 1.676)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.25E+009  hours   (1.354E+008 days)
    Half-Life from Model Lake : 3.545E+010  hours   (1.477E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.39e-006       1.24         1000       
   Water     38              900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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