ChemSpider 2D Image | N-(2-(2,5-diphenyl-pyrrol-1-yl)-acetyl)guanidine | C19H18N4O

N-(2-(2,5-diphenyl-pyrrol-1-yl)-acetyl)guanidine

  • Molecular FormulaC19H18N4O
  • Average mass318.372 Da
  • Monoisotopic mass318.148071 Da
  • ChemSpider ID9465102

More details:






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

1H-Pyrrole-1-acetamide, N-(aminoiminomethyl)-2,5-diphenyl- [ACD/Index Name]
N-(2-(2,5-diphenyl-pyrrol-1-yl)-acetyl)guanidine
N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide
N-Carbamimidoyl-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-Carbamimidoyl-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide [ACD/IUPAC Name]
N-Carbamimidoyl-2-(2,5-diphényl-1H-pyrrol-1-yl)acétamide [French] [ACD/IUPAC Name]
(N-(diaminomethylene)-2,4-diphenyl-1H-pyrrole-1-acetamide)
1-(2-(2,5-diphenyl-1H-pyrrol-1-yl)acetyl)guanidine
1H-Pyrrole-1-acetamide,N-(aminoiminomethyl)-2,5-diphenyl-
905966-60-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

251 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 94.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 17.63
ACD/KOC (pH 5.5): 157.63
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 110.70
ACD/KOC (pH 7.4): 989.97
Polar Surface Area: 84 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 259.2±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-011  (Modified Grain method)
    Subcooled liquid VP: 6.2E-009 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):  520.4
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.647E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -16.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8522
   Biowin2 (Non-Linear Model)     :   0.8895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0870
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1533
 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):  8.27E-007 Pa (6.2E-009 mm Hg)
  Log Koa (Koawin est  ): 17.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63 
       Octanol/air (Koa) model:  1.55E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.9941 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.701E+006
      Log Koc:  6.568 

 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 = 0.440 (BCF = 2.757)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.929E+014  hours   (3.72E+013 days)
    Half-Life from Model Lake : 9.741E+015  hours   (4.059E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.87e-009       1.38         1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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