ChemSpider 2D Image | 5-(4-Chlorophenyl)-N-nitro-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine | C9H10ClN5O2

5-(4-Chlorophenyl)-N-nitro-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine

  • Molecular FormulaC9H10ClN5O2
  • Average mass255.661 Da
  • Monoisotopic mass255.052307 Da
  • ChemSpider ID584732

More details:






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

1,3,5-Triazin-2-amine, 5-(4-chlorophenyl)-1,4,5,6-tetrahydro-N-nitro- [ACD/Index Name]
5-(4-Chlorophenyl)-N-nitro-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine [ACD/IUPAC Name]
5-(4-Chlorophényl)-N-nitro-1,4,5,6-tétrahydro-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-N-nitro-1,4,5,6-tetrahydro-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
5-(4-chlorophenyl)-2-(nitroazamethylene)-1,3,5-triazaperhydroine
5-(4-chlorophenyl)-N-nitro-1,3,5-triazinan-2-imine

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

BIM-0015120.P001 [DBID]
CBMicro_015094 [DBID]
ZINC00033112 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 451.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.8±31.5 °C
Index of Refraction: 1.706
Molar Refractivity: 62.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 36.14
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.70
Polar Surface Area: 85 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 68.1±7.0 dyne/cm
Molar Volume: 160.1±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-009  (Modified Grain method)
    Subcooled liquid VP: 3.22E-007 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):  3.955e+004
       log Kow used: -0.30 (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:
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.755E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -7.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2382
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1728  (months      )
   Biowin4 (Primary Survey Model) :   3.0255  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0548
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2628
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 7.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  4.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.000388 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.2576 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  843.6
      Log Koc:  2.926 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.51E+006  hours   (6.291E+004 days)
    Half-Life from Model Lake : 1.647E+007  hours   (6.863E+005 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       0.0233          1.31         1000       
   Water     50.9            1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 1e+003 hr




                    

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