ChemSpider 2D Image | N-amyl-N'-nitro-N-nitrosoguanidine | C6H13N5O3

N-amyl-N'-nitro-N-nitrosoguanidine

  • Molecular FormulaC6H13N5O3
  • Average mass203.199 Da
  • Monoisotopic mass203.101837 Da
  • ChemSpider ID23859

More details:






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

N'-Nitro-N-nitroso-N-pentylguanidine
13010-10-1 [RN]
2-Nitro-1-nitroso-1-pentylguanidin [German] [ACD/IUPAC Name]
2-Nitro-1-nitroso-1-pentylguanidine [ACD/IUPAC Name]
2-Nitro-1-nitroso-1-pentylguanidine [French] [ACD/IUPAC Name]
3-Nitro-1-nitroso-1-pentylguanidine
guanidine, N'-nitro-N-nitroso-N-pentyl-
Guanidine, N''-nitro-N-nitroso-N-pentyl- [ACD/Index Name]
N′-Nitro-N-nitroso-N-pentylguanidine
N-amyl-N'-nitro-N-nitrosoguanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1975840 [DBID]
CCRIS 1230 [DBID]
NSC 34699 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 321.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 148.4±23.2 °C
Index of Refraction: 1.569
Molar Refractivity: 48.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.36
ACD/KOC (pH 5.5): 145.25
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.36
ACD/KOC (pH 7.4): 145.25
Polar Surface Area: 117 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 148.0±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000159 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):  4612
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2075e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.855E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -9.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2348
   Biowin2 (Non-Linear Model)     :   0.2156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1012
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5427
 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):  0.0212 Pa (0.000159 mm Hg)
  Log Koa (Koawin est  ): 10.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00509 
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8262 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1365
      Log Koc:  3.135 

 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 = 0.166 (BCF = 1.466)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+008  hours   (9.175E+006 days)
    Half-Life from Model Lake : 2.402E+009  hours   (1.001E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.81e-005       7.17         1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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