ChemSpider 2D Image | 4-({[(2R)-5-Amino-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}amino)-N-[(3Z)-3-amino-3-iminopropyl]-1-methyl-1H-pyrrole-2-carboxamide | C14H21N7O2

4-({[(2R)-5-Amino-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}amino)-N-[(3Z)-3-amino-3-iminopropyl]-1-methyl-1H-pyrrole-2-carboxamide

  • Molecular FormulaC14H21N7O2
  • Average mass319.362 Da
  • Monoisotopic mass319.175659 Da
  • ChemSpider ID320893

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Pyrrole-2-carboxamide, 4-[[[(2R)-5-amino-3,4-dihydro-2H-pyrrol-2-yl]carbonyl]amino]-N-[(3Z)-3-amino-3-iminopropyl]-1-methyl- [ACD/Index Name]
4-({[(2R)-5-Amino-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}amino)-N-[(3Z)-3-amino-3-iminopropyl]-1-methyl-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
4-({[(2R)-5-Amino-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}amino)-N-[(3Z)-3-amino-3-iminopropyl]-1-methyl-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
4-({[(2R)-5-Amino-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}amino)-N-[(3Z)-3-amino-3-iminopropyl]-1-méthyl-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
(4R)-(-)-Dihydrokikumycin B
(R)-4-[(5-Amino-3,4-dihydro-2H-pyrrole-2-carbonyl)-amino]-1-methyl-1H-pyrrole-2-carboxylic acid (2-carbamimidoyl-ethyl)-amide
{5-[((5R)-2-amino(1-pyrrolin-5-yl))carbonylamino]-1-methylpyrrol-2-yl}-N-(2-amidinoethyl)carboxamide

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

AIDS004733 [DBID]
AIDS-004733 [DBID]
NCI60_007446 [DBID]
NSC624527 [DBID]

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: 1.714
Molar Refractivity: 82.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -3.43
ACD/LogD (pH 5.5): -4.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 68.5±7.0 dyne/cm
Molar Volume: 209.9±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) =  -2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
    Subcooled liquid VP: 5.22E-011 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):  2.987e+004
       log Kow used: -2.12 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.12  (KowWin est)
  Log Kaw used:  -20.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0158
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7978  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1829
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7187
 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):  6.96E-009 Pa (5.22E-011 mm Hg)
  Log Koa (Koawin est  ): 18.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  431 
       Octanol/air (Koa) model:  2.52E+005 
   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 = 258.6764 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.771 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    :  1733
      Log Koc:  3.239 

 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: -2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.781E+018  hours   (2.409E+017 days)
    Half-Life from Model Lake : 6.306E+019  hours   (2.628E+018 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       7.78e-011       0.992        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement