ChemSpider 2D Image | N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE | C19H27ClN4O3

N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE

  • Molecular FormulaC19H27ClN4O3
  • Average mass394.896 Da
  • Monoisotopic mass394.177155 Da
  • ChemSpider ID571234

More details:

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

Benzamide, 3-chloro-N-cyclopentyl-5-[3-[[(diaminomethylene)amino]oxy]propoxy]-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-3-chlor-N-cyclopentyl-5-(3-{[(diaminomethylen)amino]oxy}propoxy)benzamid [German] [ACD/IUPAC Name]
N-Allyl-3-chloro-N-cyclopentyl-5-(3-{[(diaminomethylene)amino]oxy}propoxy)benzamide [ACD/IUPAC Name]
N-Allyl-3-chloro-N-cyclopentyl-5-(3-{[(diaminométhylène)amino]oxy}propoxy)benzamide [French] [ACD/IUPAC Name]
N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE
14A
3-[3-(carbamimidamidooxy)propoxy]-5-chloro-N-cyclopentyl-N-(prop-2-en-1-yl)benzamide
CHEMBL123440

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 314.0±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 103.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 12.11
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 18.86
ACD/KOC (pH 7.4): 175.96
Polar Surface Area: 103 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 309.1±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-008 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):  22.7
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -16.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7192
   Biowin2 (Non-Linear Model)     :   0.5806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0076  (months      )
   Biowin4 (Primary Survey Model) :   3.3952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1976
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7996
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 19.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  6.73E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0599 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.176E+004
      Log Koc:  4.502 

 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 = 1.249 (BCF = 17.74)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.853E+015  hours   (1.605E+014 days)
    Half-Life from Model Lake : 4.203E+016  hours   (1.751E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.86e-010       2.02         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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