ChemSpider 2D Image | 2-(3-Nitrobenzyl)guanidine | C8H10N4O2

2-(3-Nitrobenzyl)guanidine

  • Molecular FormulaC8H10N4O2
  • Average mass194.191 Da
  • Monoisotopic mass194.080383 Da
  • ChemSpider ID115315

More details:

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

2-(3-Nitrobenzyl)guanidin [German] [ACD/IUPAC Name]
2-(3-Nitrobenzyl)guanidine [ACD/IUPAC Name]
2-(3-Nitrobenzyl)guanidine [French] [ACD/IUPAC Name]
93338-63-7 [RN]
Guanidine, N''-[(3-nitrophenyl)methyl]- [ACD/Index Name]
N-[(3-Nitrophenyl)methyl]guanidine
((3-Nitrophenyl)methyl)guanidine
1-(3-Nitrobenzyl)guanidine
2-[(3-NITROPHENYL)METHYL]GUANIDINE
3-nitrobenzylguanidine
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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: 406.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.4±29.3 °C
Index of Refraction: 1.644
Molar Refractivity: 49.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 65.3±7.0 dyne/cm
Molar Volume: 136.5±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) =  -1.76

 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: -1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3692e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-024  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:  -1.76  (KowWin est)
  Log Kaw used:  -21.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6546
   Biowin2 (Non-Linear Model)     :   0.5589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7678  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0993
   Biowin6 (MITI Non-Linear Model):   0.0760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0093
 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  ): 19.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  118 
       Octanol/air (Koa) model:  2.31E+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 =  43.9699 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.919 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    :  1268
      Log Koc:  3.103 

 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: -1.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.81E+020  hours   (7.541E+018 days)
    Half-Life from Model Lake : 1.974E+021  hours   (8.226E+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       6.95e-013       5.84         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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