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ChemSpider 2D Image | 1-Butyl-2-nitro-1-nitrosoguanidine | C5H11N5O3

1-Butyl-2-nitro-1-nitrosoguanidine

  • Molecular FormulaC5H11N5O3
  • Average mass189.173 Da
  • Monoisotopic mass189.086182 Da
  • ChemSpider ID23858

More details:

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

N'-Nitro-N-nitroso-N-butylguanidine
13010-08-7 [RN]
1-Butyl-2-nitro-1-nitrosoguanidin [German] [ACD/IUPAC Name]
1-Butyl-2-nitro-1-nitrosoguanidine [ACD/IUPAC Name]
1-Butyl-2-nitro-1-nitrosoguanidine [French] [ACD/IUPAC Name]
1-BUTYL-3-NITRO-1-NITROSOGUANIDINE
guanidine, N-butyl-N'-nitro-N-nitroso-
Guanidine, N-butyl-N''-nitro-N-nitroso- [ACD/Index Name]
N-butyl-N'-nitro-N-nitrosoguanidine
(E)-N-BUTYL-N''-NITRO-N-NITROSOGUANIDINE
More...

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

142239_ALDRICH [DBID]
AI3-50334 [DBID]
BRN 1797040 [DBID]
CCRIS 840 [DBID]
NSC 24639 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 308.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.3±23.2 °C
Index of Refraction: 1.580
Molar Refractivity: 43.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 50.04
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 50.04
Polar Surface Area: 117 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 63.2±7.0 dyne/cm
Molar Volume: 131.8±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000291 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):  1.427e+004
       log Kow used: 0.63 (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 :   2.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.611E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -9.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2414
   Biowin2 (Non-Linear Model)     :   0.2511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0935
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 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):  0.0388 Pa (0.000291 mm Hg)
  Log Koa (Koawin est  ): 10.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-005 
       Octanol/air (Koa) model:  0.00899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00279 
       Mackay model           :  0.00615 
       Octanol/air (Koa) model:  0.418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4132 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  740.2
      Log Koc:  2.869 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.826E+008  hours   (1.177E+007 days)
    Half-Life from Model Lake : 3.082E+009  hours   (1.284E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.86e-005       7.46         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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