ChemSpider 2D Image | MFCD06644374 | C18H22N4O4

MFCD06644374

  • Molecular FormulaC18H22N4O4
  • Average mass358.392 Da
  • Monoisotopic mass358.164093 Da
  • ChemSpider ID3936642

More details:

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

1,6-Hexanediamine, N1,N6-bis(2-nitrophenyl)- [ACD/Index Name]
MFCD06644374
N(1),N(6)-BIS(2-NITROPHENYL)-1,6-HEXANEDIAMINE
N,N'-Bis(2-nitrophenyl)-1,6-hexandiamin [German] [ACD/IUPAC Name]
N,N'-Bis(2-nitrophenyl)-1,6-hexanediamine [ACD/IUPAC Name]
N,N'-Bis(2-nitrophényl)-1,6-hexanediamine [French] [ACD/IUPAC Name]
N,N'-Bis(2-nitrophenyl)hexane-1,6-diamine
(2-nitrophenyl){6-[(2-nitrophenyl)amino]hexyl}amine
26109-60-4 [RN]
2-nitro-N-{6-[(2-nitrophenyl)amino]hexyl}aniline
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 581.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.5±28.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 4981.00
    ACD/KOC (pH 5.5): 15421.46
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 4981.22
    ACD/KOC (pH 7.4): 15422.16
    Polar Surface Area: 116 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 279.0±3.0 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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-018  (Modified Grain method)
    Subcooled liquid VP: 2.79E-015 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):  18.78
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073271 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.342E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -20.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1961
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9654  (months      )
   Biowin4 (Primary Survey Model) :   3.0041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5071
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9788
 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):  3.72E-013 Pa (2.79E-015 mm Hg)
  Log Koa (Koawin est  ): 23.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+006 
       Octanol/air (Koa) model:  4.94E+010 
   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 =  41.4717 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.095 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    :  4.59E+005
      Log Koc:  5.662 

 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 = 1.519 (BCF = 33.07)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+019  hours   (5.016E+017 days)
    Half-Life from Model Lake : 1.313E+020  hours   (5.472E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       3.15e-007       6.19         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement