ChemSpider 2D Image | 1-Nitro-2-propylguanidine | C4H10N4O2

1-Nitro-2-propylguanidine

  • Molecular FormulaC4H10N4O2
  • Average mass146.148 Da
  • Monoisotopic mass146.080383 Da
  • ChemSpider ID33994

More details:

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

N-Propyl-N'-nitroguanidine
1-Nitro-2-propylguanidin [German] [ACD/IUPAC Name]
1-Nitro-2-propylguanidine [ACD/IUPAC Name]
1-Nitro-2-propylguanidine [French] [ACD/IUPAC Name]
Guanidine, N-nitro-N''-propyl- [ACD/Index Name]
2-[imino(propylamino)methyl]-1-oxohydrazinium-1-olate
35091-64-6 [RN]
Guanidine, 1-nitro-3-propyl-
Guanidine, N-nitro-N'-propyl- (9CI)
MFCD00024169 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 33675 [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: 270.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 117.5±22.6 °C
Index of Refraction: 1.555
Molar Refractivity: 34.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.94
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.33
Polar Surface Area: 96 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 107.5±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) =  -2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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: -2.56 (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 :   1.17E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.164E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.56  (KowWin est)
  Log Kaw used:  -19.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1530
   Biowin2 (Non-Linear Model)     :   0.0879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1598
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3708
 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):  3.27E-006 Pa (2.45E-008 mm Hg)
  Log Koa (Koawin est  ): 16.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  1.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4649 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  716.1
      Log Koc:  2.855 

 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: -2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.07E+017  hours   (2.529E+016 days)
    Half-Life from Model Lake : 6.622E+018  hours   (2.759E+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       7.41e-013       2.97         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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