ChemSpider 2D Image | Pterogynidine | C11H21N3

Pterogynidine

  • Molecular FormulaC11H21N3
  • Average mass195.305 Da
  • Monoisotopic mass195.173553 Da
  • ChemSpider ID8211122

More details:

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

1,3-Bis(3-methyl-2-buten-1-yl)guanidin [German] [ACD/IUPAC Name]
1,3-Bis(3-methyl-2-buten-1-yl)guanidine [ACD/IUPAC Name]
1,3-Bis(3-méthyl-2-butén-1-yl)guanidine [French] [ACD/IUPAC Name]
Guanidine, N,N'-bis(3-methyl-2-buten-1-yl)- [ACD/Index Name]
Pterogynidine
1,3-bis(3-methylbut-2-en-1-yl)guanidine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL509539/
  • Miscellaneous

    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL]
      Pterogyne nitens (Fabaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 263.8±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 113.4±28.2 °C
Index of Refraction: 1.482
Molar Refractivity: 60.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.53
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.72
Polar Surface Area: 48 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 29.7±7.0 dyne/cm
Molar Volume: 212.4±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00312  (Modified Grain method)
    Subcooled liquid VP: 0.00348 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):  128
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59168 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-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.264E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -7.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6546
   Biowin2 (Non-Linear Model)     :   0.5586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2439
   Biowin6 (MITI Non-Linear Model):   0.1073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4227
 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):  0.464 Pa (0.00348 mm Hg)
  Log Koa (Koawin est  ): 10.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-006 
       Octanol/air (Koa) model:  0.00513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000233 
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  0.291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.9642 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.739 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5219
      Log Koc:  3.718 

 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 = 1.606 (BCF = 40.39)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.993E+005  hours   (2.914E+004 days)
    Half-Life from Model Lake : 7.629E+006  hours   (3.179E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0113          0.24         1000       
   Water     20.8            360          1000       
   Soil      78.9            720          1000       
   Sediment  0.347           3.24e+003    0          
     Persistence Time: 590 hr

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