ChemSpider 2D Image | N'-Nitro-N-nitroso-N-propylguanidine | C4H9N5O3

N'-Nitro-N-nitroso-N-propylguanidine

  • Molecular FormulaC4H9N5O3
  • Average mass175.146 Da
  • Monoisotopic mass175.070541 Da
  • ChemSpider ID23857

More details:

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

N'-Nitro-N-nitroso-N-propylguanidine
13010-07-6 [RN]
235-856-6 [EINECS]
2-Nitro-1-nitroso-1-propylguanidin [German] [ACD/IUPAC Name]
2-Nitro-1-nitroso-1-propylguanidine [ACD/IUPAC Name]
2-Nitro-1-nitroso-1-propylguanidine [French] [ACD/IUPAC Name]
3-Nitro-1-nitroso-1-propylguanidine
guanidine, N'-nitro-N-nitroso-N-propyl-
Guanidine, N''-nitro-N-nitroso-N-propyl- [ACD/Index Name]
N-Nitroso-N'-nitro-N-propylguanidine
More...

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

1IV3LJW4DY [DBID]
CCRIS 1255 [DBID]
NSC 33674 [DBID]
UNII:1IV3LJW4DY [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 295.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 132.7±22.6 °C
Index of Refraction: 1.594
Molar Refractivity: 39.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.20
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.20
Polar Surface Area: 117 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 68.8±7.0 dyne/cm
Molar Volume: 115.7±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000538 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):  4.389e+004
       log Kow used: 0.14 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.484E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -10.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1397
   Biowin2 (Non-Linear Model)     :   0.0608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0858
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  0.0717 Pa (0.000538 mm Hg)
  Log Koa (Koawin est  ): 10.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-005 
       Octanol/air (Koa) model:  0.00385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00151 
       Mackay model           :  0.00333 
       Octanol/air (Koa) model:  0.236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0001 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  401.3
      Log Koc:  2.604 

 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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.604E+008  hours   (1.502E+007 days)
    Half-Life from Model Lake : 3.932E+009  hours   (1.638E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.98e-005       7.78         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr

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