ChemSpider 2D Image | patamostat | C20H20N4O4S

patamostat

  • Molecular FormulaC20H20N4O4S
  • Average mass412.462 Da
  • Monoisotopic mass412.120514 Da
  • ChemSpider ID59329

More details:

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

114568-26-2 [RN]
2T7W4EA51W
4-((Aminoiminomethyl)amino)benzoic Acid 4-((2-(2,5-Dioxo-1-pyrrolidinyl)ethyl)thio)phenyl Ester
4-[(Diaminométhylène)amino]benzoate de 4-{[2-(2,5-dioxo-1-pyrrolidinyl)éthyl]sulfanyl}phényle [French] [ACD/IUPAC Name]
4-{[2-(2,5-Dioxo-1-pyrrolidinyl)ethyl]sulfanyl}phenyl 4-[(diaminomethylene)amino]benzoate [ACD/IUPAC Name]
4-{[2-(2,5-Dioxo-1-pyrrolidinyl)ethyl]sulfanyl}phenyl-4-[(diaminomethylen)amino]benzoat [German] [ACD/IUPAC Name]
4-{[2-(2,5-Dioxopyrrolidin-1-yl)ethyl]sulfanyl}phenyl 4-carbamimidamidobenzoate
Benzoic acid, 4-[(diaminomethylene)amino]-, 4-[[2-(2,5-dioxo-1-pyrrolidinyl)ethyl]thio]phenyl ester [ACD/Index Name]
patamostat [INN]
patamostat [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7111 [DBID]
E 3123 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 701.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.1±35.7 °C
Index of Refraction: 1.678
Molar Refractivity: 109.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.07
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.12
Polar Surface Area: 153 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 290.7±7.0 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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-015  (Modified Grain method)
    Subcooled liquid VP: 3.42E-012 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):  246.7
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5573e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -19.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7254
   Biowin2 (Non-Linear Model)     :   0.7740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0328
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0564
 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):  4.56E-010 Pa (3.42E-012 mm Hg)
  Log Koa (Koawin est  ): 20.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E+003 
       Octanol/air (Koa) model:  1.04E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5201 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.252E+004
      Log Koc:  4.720 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.039E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.732  years  
  Kb Half-Life at pH 7:      27.321  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.216 (BCF = 1.646)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.324E+018  hours   (5.517E+016 days)
    Half-Life from Model Lake : 1.445E+019  hours   (6.019E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       5.93e-009       3.04         1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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