ChemSpider 2D Image | 3-{[1-({4-[(Diaminomethylene)amino]butyl}amino)-1-oxo-3-phenyl-2-propanyl]carbamoyl}-2-oxiranecarboxylic acid | C18H25N5O5

3-{[1-({4-[(Diaminomethylene)amino]butyl}amino)-1-oxo-3-phenyl-2-propanyl]carbamoyl}-2-oxiranecarboxylic acid

  • Molecular FormulaC18H25N5O5
  • Average mass391.422 Da
  • Monoisotopic mass391.185577 Da
  • ChemSpider ID114550

More details:






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

2-Oxiranecarboxylic acid, 3-[[[2-[[4-[(diaminomethylene)amino]butyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]carbonyl]- [ACD/Index Name]
3-{[1-({4-[(Diaminomethylen)amino]butyl}amino)-1-oxo-3-phenyl-2-propanyl]carbamoyl}-2-oxirancarbonsäure [German] [ACD/IUPAC Name]
3-{[1-({4-[(Diaminomethylene)amino]butyl}amino)-1-oxo-3-phenyl-2-propanyl]carbamoyl}-2-oxiranecarboxylic acid [ACD/IUPAC Name]
Acide 3-{[1-({4-[(diaminométhylène)amino]butyl}amino)-1-oxo-3-phényl-2-propanyl]carbamoyl}-2-oxiranecarboxylique [French] [ACD/IUPAC Name]
106455-06-5 [RN]
Estatin A
Oxiranecarboxylic acid, 3-(((2-((4-((aminoiminomethyl)amino)butyl)amino)-2-oxo-1-(phenylmethyl)ethyl)amino)carbonyl)-

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 98.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -3.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 268.5±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-015  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  216.2
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Epoxides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.597E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -23.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8896
   Biowin2 (Non-Linear Model)     :   0.9186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5288  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0060  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1408
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7339
 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):  1.36E-010 Pa (1.02E-012 mm Hg)
  Log Koa (Koawin est  ): 23.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+004 
       Octanol/air (Koa) model:  1.66E+011 
   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 =  78.9409 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.626 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    :  400.9
      Log Koc:  2.603 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.702E-009  L/mol-sec
  Ka Half-Life at pH 7: 1.290E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.212E+022  hours   (1.755E+021 days)
    Half-Life from Model Lake : 4.595E+023  hours   (1.915E+022 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       7.19e-013       3.25         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr




                    

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