ChemSpider 2D Image | 1-(2-Methyl-5-nitrophenyl)guanidine | C8H10N4O2

1-(2-Methyl-5-nitrophenyl)guanidine

  • Molecular FormulaC8H10N4O2
  • Average mass194.191 Da
  • Monoisotopic mass194.080383 Da
  • ChemSpider ID9703776

More details:

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

1-(2-Methyl-5-nitrophenyl)guanidin [German] [ACD/IUPAC Name]
1-(2-Methyl-5-nitrophenyl)guanidine [ACD/IUPAC Name]
1-(2-Méthyl-5-nitrophényl)guanidine [French] [ACD/IUPAC Name]
152460-07-6 [RN]
2-Methyl-5-nitrophenylguanidine
435-500-1 [EINECS]
7532650 [Beilstein]
Guanidine, N-(2-methyl-5-nitrophenyl)- [ACD/Index Name]
N-(2-Methyl-5-nitrophenyl)guanidine [ACD/IUPAC Name]
WNR D1 CMYZUM [WLN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 326.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 151.2±30.7 °C
Index of Refraction: 1.646
Molar Refractivity: 49.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.69
Polar Surface Area: 108 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 61.9±7.0 dyne/cm
Molar Volume: 135.6±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) =  -1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-012  (Modified Grain method)
    Subcooled liquid VP: 1.9E-010 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: -1.32 (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 :   1.55E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.957E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.32  (KowWin est)
  Log Kaw used:  -21.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7093
   Biowin2 (Non-Linear Model)     :   0.6929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1883
   Biowin6 (MITI Non-Linear Model):   0.1009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2597
 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):  2.53E-008 Pa (1.9E-010 mm Hg)
  Log Koa (Koawin est  ): 19.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  118 
       Octanol/air (Koa) model:  1.85E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3298 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1137
      Log Koc:  3.056 

 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: -1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.277E+019  hours   (2.199E+018 days)
    Half-Life from Model Lake : 5.757E+020  hours   (2.399E+019 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       1.42e-012       5.93         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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