ChemSpider 2D Image | Dimethyl squarate | C6H6O4

Dimethyl squarate

  • Molecular FormulaC6H6O4
  • Average mass142.109 Da
  • Monoisotopic mass142.026611 Da
  • ChemSpider ID109842

More details:






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

3,4-Dimethoxy-3-cyclobuten-1,2-dion [German] [ACD/IUPAC Name]
3,4-Dimethoxy-3-cyclobutene-1,2-dione [ACD/IUPAC Name]
3,4-Diméthoxy-3-cyclobutène-1,2-dione [French] [ACD/IUPAC Name]
3,4-Dimethoxycyclobut-3-en-1,2-dion [German]
3,4-dimethoxycyclobut-3-ene-1,2-dione
3-Cyclobutene-1,2-dione, 3,4-dimethoxy- [ACD/Index Name]
5222-73-1 [RN]
Dimethyl squarate
MFCD00101316 [MDL number]
Squaric acid dimethyl ester
More...

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

377406_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02145277 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-13405]
    • Safety:

      20/21/22 Novochemy [NC-13405]
      20/21/36/37/39 Novochemy [NC-13405]
      22-24-26-37-45 Alfa Aesar A18186
      36/37/38-42/43 Alfa Aesar A18186
      Danger Alfa Aesar A18186
      GHS07; GHS09 Novochemy [NC-13405]
      H332; H403 Novochemy [NC-13405]
      H334-H335-H315-H319-H317 Alfa Aesar A18186
      IRRITANT Matrix Scientific 085840
      Irritant/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 2418-1-X0, 62807
      P285-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar A18186
      P332+P313; P305+P351+P338 Novochemy [NC-13405]
      R52/53 Novochemy [NC-13405]
      Warning Novochemy [NC-13405]
      Xi Abblis Chemicals AB1010021

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

Density: 1.3±0.1 g/cm3
Boiling Point: 286.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 128.0±30.2 °C
Index of Refraction: 1.478
Molar Refractivity: 30.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.21
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.10
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.10
Polar Surface Area: 53 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 38.3±5.0 dyne/cm
Molar Volume: 109.3±5.0 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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0249  (Modified Grain method)
    Subcooled liquid VP: 0.0493 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):  2.188e+005
       log Kow used: -0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.128E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -6.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0148
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8678  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2931
   Biowin6 (MITI Non-Linear Model):   0.1477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1624
 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):  6.57 Pa (0.0493 mm Hg)
  Log Koa (Koawin est  ): 5.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E-007 
       Octanol/air (Koa) model:  2.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.65E-005 
       Mackay model           :  3.65E-005 
       Octanol/air (Koa) model:  1.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4319 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.253 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Fraction sorbed to airborne particulates (phi): 2.65E-005 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.425E+004  hours   (3094 days)
    Half-Life from Model Lake : 8.101E+005  hours   (3.375E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.156           3.93         1000       
   Water     41.4            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0759          3.24e+003    0          
     Persistence Time: 485 hr




                    

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