ChemSpider 2D Image | 1-(4-Chlorophenyl)-2-nitroguanidine | C7H7ClN4O2

1-(4-Chlorophenyl)-2-nitroguanidine

  • Molecular FormulaC7H7ClN4O2
  • Average mass214.609 Da
  • Monoisotopic mass214.025757 Da
  • ChemSpider ID36971

More details:

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

1-(4-Chlorophenyl)-2-nitroguanidine
2-(4-Chlorophenyl)-1-nitroguanidine [ACD/IUPAC Name]
2-(4-Chlorophényl)-1-nitroguanidine [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-1-nitroguanidin [German] [ACD/IUPAC Name]
52662-67-6 [RN]
guanidine, N-(4-chlorophenyl)-N''-nitro-
Guanidine, N''-(4-chlorophenyl)-N-nitro- [ACD/Index Name]
1-(P-CHLOROPHENYL)-2-NITROGUANIDINE
1-(p-Chlorophenyl)-3-nitroguanidine
4-12-00-01205 [Beilstein]
More...

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

AI3-61654 [DBID]
BRN 3312303 [DBID]
NSC 132372 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 391.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.7±28.4 °C
Index of Refraction: 1.655
Molar Refractivity: 50.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.69
ACD/KOC (pH 5.5): 104.73
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 44.99
Polar Surface Area: 96 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 137.7±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000249 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):  5.864e+005
       log Kow used: -0.23 (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 :   1.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -10.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4630
   Biowin2 (Non-Linear Model)     :   0.1136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1127
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  0.0332 Pa (0.000249 mm Hg)
  Log Koa (Koawin est  ): 9.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-005 
       Octanol/air (Koa) model:  0.00192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00325 
       Mackay model           :  0.00718 
       Octanol/air (Koa) model:  0.133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5047 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00522 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1736
      Log Koc:  3.240 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.661E+008  hours   (1.942E+007 days)
    Half-Life from Model Lake : 5.085E+009  hours   (2.119E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.58e-005       11.4         1000       
   Water     46.1            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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