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Search term: MF = 'C_{16}H_{23}N_{5}O'

ChemSpider 2D Image | 1-[(5-methoxy-3-indolylidene)methylamino]-2-pentylguanidine | C16H23N5O

1-[(5-methoxy-3-indolylidene)methylamino]-2-pentylguanidine

  • Molecular FormulaC16H23N5O
  • Average mass301.387 Da
  • Monoisotopic mass301.190247 Da
  • ChemSpider ID4515035
  • Double-bond stereo - Double-bond stereo


More details:






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

1-[(5-methoxy-3-indolylidene)methylamino]-2-pentylguanidine
2-[(Z)-(5-Methoxy-3H-indol-3-yliden)methyl]-N'-pentylhydrazincarboximidamid [German] [ACD/IUPAC Name]
2-[(Z)-(5-Methoxy-3H-indol-3-ylidene)methyl]-N'-pentylhydrazinecarboximidamide [ACD/IUPAC Name]
2-[(Z)-(5-Méthoxy-3H-indol-3-ylidène)méthyl]-N'-pentylhydrazinecarboximidamide [French] [ACD/IUPAC Name]
Hydrazinecarboximidamide, 2-[(Z)-(5-methoxy-3H-indol-3-ylidene)methyl]-N'-pentyl- [ACD/Index Name]
1-[[(Z)-(5-methoxyindol-3-ylidene)methyl]amino]-2-pentylguanidine
HTF 919|SDZ HTF 919|Zelnorm®
N-({[(3Z)-5-METHOXYINDOL-3-YLIDENE]METHYL}AMINO)-N''-PENTYLGUANIDINE
SDZ HTF 919
SDZ-HTF-919
More...

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

HTF 919 [DBID]
KBio2_002496 [DBID]
KBio2_005064 [DBID]
KBio2_007632 [DBID]
KBio3_002771 [DBID]
KBioGR_001000 [DBID]
KBioSS_002504 [DBID]
SPBio_001180 [DBID]
Spectrum_001950 [DBID]
Spectrum2_001100 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 486.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 248.0±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 86.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.21
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.34
Polar Surface Area: 84 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 253.5±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-006 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):  47.47
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9613e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.361E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -12.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3651
   Biowin2 (Non-Linear Model)     :   0.0543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8228  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3203
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0487
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 14.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 395.8289 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.456 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.023E+004
      Log Koc:  4.480 

 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 = 1.468 (BCF = 29.38)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.909E+010  hours   (2.462E+009 days)
    Half-Life from Model Lake : 6.447E+011  hours   (2.686E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       4.69e-007       0.532        1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.208           3.24e+003    0          
     Persistence Time: 769 hr




                    

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