Found 7 results

Search term: MF = 'C_{18}H_{26}N_{10}O_{3}'
ChemSpider 2D Image | N,4'-Bi(pyrrole-2-carboxamide), N'-(2-carbamoylethyl)-4-((2-guanidinoacetimidoyl)amino)-1,1'-dimethyl- | C18H26N10O3

N,4'-Bi(pyrrole-2-carboxamide), N'-(2-carbamoylethyl)-4-((2-guanidinoacetimidoyl)amino)-1,1'-dimethyl-

  • Molecular FormulaC18H26N10O3
  • Average mass430.464 Da
  • Monoisotopic mass430.218933 Da
  • ChemSpider ID128641

More details:

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

1H-Pyrrole-2-carboxamide, 4-[[(1Z)-1-amino-2-[(diaminomethylene)amino]ethylidene]amino]-N-[5-[[(3-amino-3-oxopropyl)amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-1-methyl- [ACD/Index Name]
4-[(Z)-{1-Amino-2-[(diaminomethylen)amino]ethyliden}amino]-N-{5-[(3-amino-3-oxopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-1-methyl-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
4-[(Z)-{1-Amino-2-[(diaminomethylene)amino]ethylidene}amino]-N-{5-[(3-amino-3-oxopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-1-methyl-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
4-[(Z)-{1-Amino-2-[(diaminométhylène)amino]éthylidène}amino]-N-{5-[(3-amino-3-oxopropyl)carbamoyl]-1-méthyl-1H-pyrrol-3-yl}-1-méthyl-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
N,4'-Bi(pyrrole-2-carboxamide), N'-(2-carbamoylethyl)-4-((2-guanidinoacetimidoyl)amino)-1,1'-dimethyl-

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 110.4±0.5 cm3
#H bond acceptors: 13
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -3.90
ACD/LogD (pH 5.5): -5.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 69.9±7.0 dyne/cm
Molar Volume: 282.8±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) =  -1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  779.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-019  (Modified Grain method)
    Subcooled liquid VP: 1.15E-015 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):  962.3
       log Kow used: -1.17 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.17  (KowWin est)
  Log Kaw used:  -33.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1731
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0853  (months      )
   Biowin4 (Primary Survey Model) :   3.8430  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0067
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3304
 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):  1.53E-013 Pa (1.15E-015 mm Hg)
  Log Koa (Koawin est  ): 32.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+007 
       Octanol/air (Koa) model:  4.15E+019 
   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 = 287.7171 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.766 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7602
      Log Koc:  3.881 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.241E+032  hours   (5.17E+030 days)
    Half-Life from Model Lake : 1.354E+033  hours   (5.64E+031 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.67e-019       0.892        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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