ChemSpider 2D Image | 4,4'-(1,5-Pentanediyldiimino)bis(3-aminobenzenecarboximidamide) | C19H28N8

4,4'-(1,5-Pentanediyldiimino)bis(3-aminobenzenecarboximidamide)

  • Molecular FormulaC19H28N8
  • Average mass368.479 Da
  • Monoisotopic mass368.243683 Da
  • ChemSpider ID130430

More details:

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

4,4'-(1,5-Pentandiyldiimino)bis(3-aminobenzolcarboximidamid) [German] [ACD/IUPAC Name]
4,4'-(1,5-Pentanediyldiimino)bis(3-aminobenzenecarboximidamide) [ACD/IUPAC Name]
4,4'-(1,5-Pentanediyldiimino)bis(3-aminobenzènecarboximidamide) [French] [ACD/IUPAC Name]
4,4'-(pentane-1,5-diyldiimino)bis(3-aminobenzenecarboximidamide)
Benzenecarboximidamide, 4,4'-(1,5-pentanediyldiimino)bis[3-amino- [ACD/Index Name]
1,5-Di(4-amidino-2-aminophenylamino)pentane
125880-87-7 [RN]
1N-{5-[2-amino-4-amino(imino)methylanilino]pentyl}-4-amino(imino)methyl-1,2-benzenediamine
3-AMINO-4-({5-[(2-AMINO-4-CARBAMIMIDOYLPHENYL)AMINO]PENTYL}AMINO)BENZENECARBOXIMIDAMIDE
Pentamidine analog

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

AIDS007072 [DBID]
AIDS-007072 [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: 666.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 356.8±34.3 °C
Index of Refraction: 1.680
Molar Refractivity: 102.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 12
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -2.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 176 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 271.4±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-014  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  4273
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.770E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -25.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3629
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8451  (months      )
   Biowin4 (Primary Survey Model) :   2.8826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7185
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7178
 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):  4.88E-009 Pa (3.66E-011 mm Hg)
  Log Koa (Koawin est  ): 25.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  615 
       Octanol/air (Koa) model:  6.44E+012 
   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 = 267.6072 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.778 Min
   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    :  1.578E+006
      Log Koc:  6.198 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+024  hours   (4.377E+022 days)
    Half-Life from Model Lake : 1.146E+025  hours   (4.774E+023 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       5.48e-016       0.959        1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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