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Search term: 128613 (Found by CSID)
ChemSpider 2D Image | 1-Butyl-3-nitroguanidine | C5H12N4O2

1-Butyl-3-nitroguanidine

  • Molecular FormulaC5H12N4O2
  • Average mass160.174 Da
  • Monoisotopic mass160.096024 Da
  • ChemSpider ID128613

More details:

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

N-Butyl-N'-nitroguanidine
1-Butyl-3-nitroguanidine
2-[(butylamino)(imino)methyl]-1-oxohydrazinium-1-olate
2-Butyl-1-nitroguanidin [German] [ACD/IUPAC Name]
2-Butyl-1-nitroguanidine [ACD/IUPAC Name]
2-Butyl-1-nitroguanidine [French] [ACD/IUPAC Name]
5458-83-3 [RN]
guanidine, N-butyl-N'-nitro-
Guanidine, N''-butyl-N-nitro- [ACD/Index Name]
(E)-N-BUTYL-N``-NITROGUANIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 24640 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 283.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 125.5±22.6 °C
Index of Refraction: 1.545
Molar Refractivity: 39.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.38
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 35.92
Polar Surface Area: 96 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 123.6±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) =  -2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-010  (Modified Grain method)
    Subcooled liquid VP: 1.11E-008 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: -2.07 (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 :   1.55E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.984E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.07  (KowWin est)
  Log Kaw used:  -19.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2548
   Biowin2 (Non-Linear Model)     :   0.3329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7562  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9027  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1675
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0791
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 17.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  3.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.8780 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1321
      Log Koc:  3.121 

 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: -2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.796E+017  hours   (1.998E+016 days)
    Half-Life from Model Lake : 5.232E+018  hours   (2.18E+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       3.68e-012       2.92         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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