ChemSpider 2D Image | 4,4'-Dimethyl 1,1'-(1,4-phenylene) disuccinate | C16H18O8

4,4'-Dimethyl 1,1'-(1,4-phenylene) disuccinate

  • Molecular FormulaC16H18O8
  • Average mass338.309 Da
  • Monoisotopic mass338.100159 Da
  • ChemSpider ID601094

More details:

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

4,4'-Dimethyl 1,1'-(1,4-phenylene) disuccinate [ACD/IUPAC Name]
4,4'-Dimethyl-1,1'-(1,4-phenylen)-disuccinat [German] [ACD/IUPAC Name]
Butanedioic acid, 4,4'-dimethyl 1,1'-(1,4-phenylene) ester [ACD/Index Name]
Disuccinate de 4,4'-diméthyle et de 1,1'-(1,4-phénylène) [French] [ACD/IUPAC Name]
Succinic acid 4-(3-methoxycarbonyl-propionyloxy)-phenyl ester methyl ester
1,1'-benzene-1,4-diyl 4,4'-dimethyl dibutanedioate
4,4'-dimethyl 2,2'-(1,4-phenylene) disuccinate
4-[3-(methoxycarbonyl)propanoyloxy]phenyl methyl butane-1,4-dioate
cid_689878

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

A0609/0028177 [DBID]
BAS 00129569 [DBID]
MLS000104439 [DBID]
SMR000054374 [DBID]
ZINC00059620 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 461.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 203.1±27.4 °C
Index of Refraction: 1.505
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.48
ACD/KOC (pH 5.5): 212.00
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.48
ACD/KOC (pH 7.4): 212.00
Polar Surface Area: 105 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 270.7±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-006  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  163.7
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  737.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -9.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2832
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0124  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2755  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3119
   Biowin6 (MITI Non-Linear Model):   0.9917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0866
 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):  0.00189 Pa (1.42E-005 mm Hg)
  Log Koa (Koawin est  ): 11.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.0656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0541 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.84 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3368 E-12 cm3/molecule-sec
      Half-Life =     3.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.225E+004
      Log Koc:  4.088 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.755E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.572  days   
  Kb Half-Life at pH 7:      45.718  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.786 (BCF = 6.111)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.382E+008  hours   (5.76E+006 days)
    Half-Life from Model Lake : 1.508E+009  hours   (6.284E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.000161        76.9         1000       
   Water     23.6            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.0774          3.24e+003    0          
     Persistence Time: 702 hr

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