ChemSpider 2D Image | Mutagen X | C5H3Cl3O3

Mutagen X

  • Molecular FormulaC5H3Cl3O3
  • Average mass217.434 Da
  • Monoisotopic mass215.914780 Da
  • ChemSpider ID48451

More details:

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

3-Chloro-4-(dichloromethyl)-5-hydroxy-2-furanone
2(5H)-Furanone, 3-chloro-4-(dichloromethyl)-5-hydroxy- [ACD/Index Name]
3-Chlor-4-(dichlormethyl)-5-hydroxy-2(5H)-furanon [German] [ACD/IUPAC Name]
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone [ACD/IUPAC Name]
3-Chloro-4-(dichlorométhyl)-5-hydroxy-2(5H)-furanone [French] [ACD/IUPAC Name]
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone, (MX)
3-Chloro-4-(dichloromethyl)-5-hydroxyfuran-2(5H)-one
77439-76-0 [RN]
Mutagen X [Wiki]
Mx
More...

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

BRN 3606116 [DBID]
CCRIS 1114 [DBID]
CCRIS 4693 [DBID]
NCGC00090728-01 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 388.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.8±6.0 kJ/mol
Flash Point: 188.9±27.9 °C
Index of Refraction: 1.572
Molar Refractivity: 40.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.01
ACD/KOC (pH 5.5): 57.28
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 54.24
Polar Surface Area: 47 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 123.0±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) =  0.61
    Log Kow (Exper. database match) =  1.13
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-006  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  1.246e+004
       log Kow used: 1.13 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.874E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (exp database)
  Log Kaw used:  -7.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6428
   Biowin2 (Non-Linear Model)     :   0.3917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5352
   Biowin6 (MITI Non-Linear Model):   0.0796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9703
 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):  0.00228 Pa (1.71E-005 mm Hg)
  Log Koa (Koawin est  ): 9.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.00033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0454 
       Mackay model           :  0.0952 
       Octanol/air (Koa) model:  0.0257 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5177 E-12 cm3/molecule-sec
      Half-Life =     0.791 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.495 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.057306 E-17 cm3/molecule-sec
      Half-Life =     1.084 Days (at 7E11 mol/cm3)
      Half-Life =     26.013 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0703 (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 = 0.170 (BCF = 1.479)
       log Kow used: 1.13 (expkow database)

 Volatilization from Water:
    Henry LC:  2.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.51E+006  hours   (1.462E+005 days)
    Half-Life from Model Lake : 3.829E+007  hours   (1.595E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00325         11           1000       
   Water     39.1            900          1000       
   Soil      60.8            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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