ChemSpider 2D Image | moniliformin | C4H2O3

moniliformin

  • Molecular FormulaC4H2O3
  • Average mass98.057 Da
  • Monoisotopic mass98.000397 Da
  • ChemSpider ID36957

More details:






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

3-Cyclobutene-1,2-dione, 3-hydroxy- [ACD/Index Name]
3-Hydroxy-3-cyclobuten-1,2-dion [German] [ACD/IUPAC Name]
3-Hydroxy-3-cyclobutene-1,2-dione [ACD/IUPAC Name]
3-Hydroxy-3-cyclobutène-1,2-dione [French] [ACD/IUPAC Name]
moniliformin
1-Hydroxycyclobut-1-ene-3,4-dione
1-Hydroxy-cyclobut-1-ene-3,4-dione
2-HYDROXYCYCLOBUT-2-ENE-1,4-DIONE
31876-38-7 [RN]
39284-13-4 [RN]
More...

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

BRN 1925339 [DBID]
CCRIS 4943 [DBID]
NCI60_002420 [DBID]
NSC 292896 [DBID]
NSC292896 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 239.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.4±6.0 kJ/mol
Flash Point: 113.0±26.6 °C
Index of Refraction: 1.687
Molar Refractivity: 19.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.72
ACD/LogD (pH 5.5): -3.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 116.8±3.0 dyne/cm
Molar Volume: 52.2±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00119  (Modified Grain method)
    Subcooled liquid VP: 0.00221 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):  1.108e+005
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -5.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8596
   Biowin2 (Non-Linear Model)     :   0.9390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8357  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5877
   Biowin6 (MITI Non-Linear Model):   0.6743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8953
 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):  0.295 Pa (0.00221 mm Hg)
  Log Koa (Koawin est  ): 5.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  2.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000368 
       Mackay model           :  0.000814 
       Octanol/air (Koa) model:  1.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7853 E-12 cm3/molecule-sec
      Half-Life =     0.992 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.901 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.155E+004  hours   (898.1 days)
    Half-Life from Model Lake : 2.352E+005  hours   (9801 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       0.5             20.7         1000       
   Water     40.3            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0745          3.24e+003    0          
     Persistence Time: 509 hr




                    

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