ChemSpider 2D Image | 1-Nitro-2-pentylguanidine | C6H14N4O2


  • Molecular FormulaC6H14N4O2
  • Average mass174.201 Da
  • Monoisotopic mass174.111679 Da
  • ChemSpider ID130155

More details:

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

1-Nitro-2-pentylguanidin [German] [ACD/IUPAC Name]
1-Nitro-2-pentylguanidine [ACD/IUPAC Name]
1-Nitro-2-pentylguanidine [French] [ACD/IUPAC Name]
guanidine, N-nitro-N'-pentyl-
Guanidine, N-nitro-N''-pentyl- [ACD/Index Name]
35089-69-1 [RN]

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

NSC 34700 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 297.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 133.9±22.6 °C
Index of Refraction: 1.537
Molar Refractivity: 43.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.04
ACD/KOC (pH 5.5): 125.94
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.18
ACD/KOC (pH 7.4): 107.99
Polar Surface Area: 96 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 139.8±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) =  -1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-011  (Modified Grain method)
    Subcooled liquid VP: 4.97E-009 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):  1e+006
       log Kow used: -1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.105E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.58  (KowWin est)
  Log Kaw used:  -19.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2481
   Biowin2 (Non-Linear Model)     :   0.2902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8825  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1752
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1050
 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):  6.63E-007 Pa (4.97E-009 mm Hg)
  Log Koa (Koawin est  ): 17.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53 
       Octanol/air (Koa) model:  7.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2910 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2436
      Log Koc:  3.387 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.762E+017  hours   (1.568E+016 days)
    Half-Life from Model Lake : 4.104E+018  hours   (1.71E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.59e-012       2.88         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr


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