ChemSpider 2D Image | Dimethyl 1-cyclobutene-1,2-dicarboxylate | C8H10O4

Dimethyl 1-cyclobutene-1,2-dicarboxylate

  • Molecular FormulaC8H10O4
  • Average mass170.163 Da
  • Monoisotopic mass170.057907 Da
  • ChemSpider ID280967

More details:






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

1-Cyclobutène-1,2-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester [ACD/Index Name]
Dimethyl 1-cyclobutene-1,2-dicarboxylate [ACD/IUPAC Name]
Dimethyl-1-cyclobuten-1,2-dicarboxylat [German] [ACD/IUPAC Name]
[1128-10-5]
1,2-dimethyl cyclobut-1-ene-1,2-dicarboxylate
1128-10-5 [RN]
5/10/1128
Cyclobutene-1,2-dicarboxylic acid dimethyl ester
DIMETHYL CYCLOBUT-1-ENE-1,2-DICARBOXYLATE
More...

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

CCRIS 4693 [DBID]
NSC249256 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-42149]
    • Safety:

      20/21/22 Novochemy [NC-42149]
      20/21/36/37/39 Novochemy [NC-42149]
      GHS07; GHS09 Novochemy [NC-42149]
      H332; H403 Novochemy [NC-42149]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-42149]
      Warning Novochemy [NC-42149]
      Xn Novochemy [NC-42149]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 221.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 104.6±25.7 °C
Index of Refraction: 1.501
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.62
ACD/KOC (pH 5.5): 104.03
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.62
ACD/KOC (pH 7.4): 104.03
Polar Surface Area: 53 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 135.5±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.412  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  818.7
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-007  atm-m3/mole
   Group Method:   8.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.127E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -5.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0149
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1035  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9336
   Biowin6 (MITI Non-Linear Model):   0.9534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7806
 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):  50.3 Pa (0.377 mm Hg)
  Log Koa (Koawin est  ): 7.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E-008 
       Octanol/air (Koa) model:  6.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-006 
       Mackay model           :  4.77E-006 
       Octanol/air (Koa) model:  0.000507 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5785 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.243 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 3.47E-006 (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 :  8.673E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.532  years  
  Kb Half-Life at pH 7:      25.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.991 (BCF = 9.784)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8602  hours   (358.4 days)
    Half-Life from Model Lake : 9.395E+004  hours   (3915 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.033           0.296        1000       
   Water     29.7            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 431 hr




                    

Click to predict properties on the Chemicalize site






Advertisement