ChemSpider 2D Image | 3-Methoxybutyl 2-cyanoacrylate | C9H13NO3

3-Methoxybutyl 2-cyanoacrylate

  • Molecular FormulaC9H13NO3
  • Average mass183.204 Da
  • Monoisotopic mass183.089539 Da
  • ChemSpider ID2339900

More details:






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

2-Cyanoacrylate de 3-méthoxybutyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-cyano-, 3-methoxybutyl ester [ACD/Index Name]
3-Methoxybutyl 2-cyanoacrylate [ACD/IUPAC Name]
3-Methoxybutyl-2-cyanacrylat [German] [ACD/IUPAC Name]
37870-87-4 [RN]
MBCA

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 287.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 123.8±13.4 °C
Index of Refraction: 1.445
Molar Refractivity: 46.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.90
ACD/KOC (pH 5.5): 74.59
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.90
ACD/KOC (pH 7.4): 74.59
Polar Surface Area: 59 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 175.6±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0103  (Modified Grain method)
    Subcooled liquid VP: 0.0113 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):  1341
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.203e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -6.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7941
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8435  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6453
   Biowin6 (MITI Non-Linear Model):   0.6603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3306
 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):  1.51 Pa (0.0113 mm Hg)
  Log Koa (Koawin est  ): 8.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-006 
       Octanol/air (Koa) model:  3.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-005 
       Mackay model           :  0.000159 
       Octanol/air (Koa) model:  0.00308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6823 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.920 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.727E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.054  years  
  Kb Half-Life at pH 7:      80.536  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.502 (BCF = 3.174)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+005  hours   (5855 days)
    Half-Life from Model Lake : 1.533E+006  hours   (6.387E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.107           11.8         1000       
   Water     29.1            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 623 hr




                    

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