ChemSpider 2D Image | Dimethyl 5-[(propionylcarbamothioyl)amino]isophthalate | C14H16N2O5S

Dimethyl 5-[(propionylcarbamothioyl)amino]isophthalate

  • Molecular FormulaC14H16N2O5S
  • Average mass324.352 Da
  • Monoisotopic mass324.078003 Da
  • ChemSpider ID701098

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[[(1-oxopropyl)amino]thioxomethyl]amino]-, dimethyl ester [ACD/Index Name]
5-[(Propionylcarbamothioyl)amino]isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-[(propionylcarbamothioyl)amino]isophthalate [ACD/IUPAC Name]
Dimethyl-5-[(propionylcarbamothioyl)amino]isophthalat [German] [ACD/IUPAC Name]
433945-32-5 [RN]
5-(3-Propionyl-thioureido)-isophthalic acid dimethyl ester
dimethyl 5-(3-propionylthioureido)isophthalate
dimethyl 5-(propanoylcarbamothioylamino)benzene-1,3-dicarboxylate
dimethyl 5-[(propanoylcarbamothioyl)amino]benzene-1,3-dicarboxylate
dimethyl 5-{[(propionylamino)carbonothioyl]amino}isophthalate

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

ZINC00308720 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.603
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.35
    ACD/KOC (pH 5.5): 257.21
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.25
    ACD/KOC (pH 7.4): 255.65
    Polar Surface Area: 126 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 245.1±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-007 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):  293.7
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.299E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -12.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3618
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6544  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2486  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7632
   Biowin6 (MITI Non-Linear Model):   0.6624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4550
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 13.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  20.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2529 E-12 cm3/molecule-sec
      Half-Life =     1.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.892 (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 :  5.341E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.206  days   
  Kb Half-Life at pH 7:       4.112  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.632 (BCF = 4.29)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.759E+010  hours   (2.816E+009 days)
    Half-Life from Model Lake : 7.374E+011  hours   (3.072E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.54e-006       27.7         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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