ChemSpider 2D Image | Nitensidine A | C21H37N3

Nitensidine A

  • Molecular FormulaC21H37N3
  • Average mass331.539 Da
  • Monoisotopic mass331.298737 Da
  • ChemSpider ID8421634

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Bis[(2E)-3,7-dimethyl-2,6-octadien-1-yl]guanidin [German] [ACD/IUPAC Name]
1,3-Bis[(2E)-3,7-dimethyl-2,6-octadien-1-yl]guanidine [ACD/IUPAC Name]
1,3-Bis[(2E)-3,7-diméthyl-2,6-octadién-1-yl]guanidine [French] [ACD/IUPAC Name]
Guanidine, N,N'-bis[(2E)-3,7-dimethyl-2,6-octadien-1-yl]- [ACD/Index Name]
Nitensidine A
1,3-bis[(2E)-3,7-dimethylocta-2,6-dien-1-yl]guanidine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455112/
  • 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: 428.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.2±31.5 °C
Index of Refraction: 1.484
Molar Refractivity: 106.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.79
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 299.31
ACD/KOC (pH 5.5): 556.67
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 300.13
ACD/KOC (pH 7.4): 558.18
Polar Surface Area: 48 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 29.6±7.0 dyne/cm
Molar Volume: 371.6±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) =  7.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-007  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  0.002644
       log Kow used: 7.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.59  (KowWin est)
  Log Kaw used:  -6.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5897
   Biowin2 (Non-Linear Model)     :   0.1546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4665  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0495
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2205
 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):  0.000513 Pa (3.85E-006 mm Hg)
  Log Koa (Koawin est  ): 13.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00584 
       Octanol/air (Koa) model:  10.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.174 
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 446.6315 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.243 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.594 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.833E+006
      Log Koc:  6.263 

 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 = 4.004 (BCF = 1.009e+004)
       log Kow used: 7.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.959E+004  hours   (2066 days)
    Half-Life from Model Lake : 5.411E+005  hours   (2.255E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00191         0.125        1000       
   Water     1.96            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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