ChemSpider 2D Image | 1-Nonylguanidine | C10H23N3

1-Nonylguanidine

  • Molecular FormulaC10H23N3
  • Average mass185.310 Da
  • Monoisotopic mass185.189194 Da
  • ChemSpider ID40937

More details:

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

1-Nonylguanidine
2-Nonylguanidin [German] [ACD/IUPAC Name]
2-Nonylguanidine [ACD/IUPAC Name]
2-Nonylguanidine [French] [ACD/IUPAC Name]
guanidine, N-nonyl-
Guanidine, N''-nonyl- [ACD/Index Name]
60062-23-9 [RN]
63885-27-8 [RN]
Guanidine, nonyl-
N-Nonyl-guanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS018819 [DBID]
AIDS-018819 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 305.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 138.5±23.2 °C
Index of Refraction: 1.491
Molar Refractivity: 55.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 2.24
ACD/KOC (pH 5.5): 16.75
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 17.10
Polar Surface Area: 64 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 35.8±7.0 dyne/cm
Molar Volume: 190.9±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00182  (Modified Grain method)
    Subcooled liquid VP: 0.0044 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):  192.2
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6015.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.309E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -7.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7678
   Biowin2 (Non-Linear Model)     :   0.9021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5566
   Biowin6 (MITI Non-Linear Model):   0.6528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6467
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.587 Pa (0.0044 mm Hg)
  Log Koa (Koawin est  ): 10.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E-006 
       Octanol/air (Koa) model:  0.00859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000185 
       Mackay model           :  0.000409 
       Octanol/air (Koa) model:  0.407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9432 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5117
      Log Koc:  3.709 

 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 = 1.492 (BCF = 31.05)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.61E+006  hours   (6.709E+004 days)
    Half-Life from Model Lake : 1.757E+007  hours   (7.319E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.00861         4.85         1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.221           3.24e+003    0          
     Persistence Time: 760 hr

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