ChemSpider 2D Image | 1,3-benzenedimethanamine, n,n'-bis(4-aminophenyl)- | C20H22N4

1,3-benzenedimethanamine, n,n'-bis(4-aminophenyl)-

  • Molecular FormulaC20H22N4
  • Average mass318.415 Da
  • Monoisotopic mass318.184448 Da
  • ChemSpider ID167547

More details:






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

1,3-benzenedimethanamine, n,n'-bis(4-aminophenyl)-
1,3-Benzenedimethanamine, N1,N3-bis(4-aminophenyl)- [ACD/Index Name]
N1,N1'-(1,3-Phenylendimethylen)di(1,4-benzoldiamin) [German] [ACD/IUPAC Name]
N1,N1'-(1,3-Phénylènediméthylène)di(1,4-benzènediamine) [French] [ACD/IUPAC Name]
N1,N1'-[1,3-Phenylenebis(methylene)]di(1,4-benzenediamine) [ACD/IUPAC Name]
26114-58-9 [RN]
https://mcule.com/MCULE-4551498985
N,N'-Bis(4-aminophenyl)-1,3-xylylenediamine

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

ZINC00391516 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 562.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 351.4±30.9 °C
Index of Refraction: 1.743
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 25.43
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.02
ACD/KOC (pH 7.4): 238.30
Polar Surface Area: 76 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 254.3±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-010  (Modified Grain method)
    Subcooled liquid VP: 1.88E-008 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):  1027
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.098E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -15.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3390
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9557  (months      )
   Biowin4 (Primary Survey Model) :   2.9548  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8787
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4350
 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):  2.51E-006 Pa (1.88E-008 mm Hg)
  Log Koa (Koawin est  ): 17.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  3.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.3724 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.486E+005
      Log Koc:  5.812 

 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 = 0.174 (BCF = 1.493)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.957E+014  hours   (1.649E+013 days)
    Half-Life from Model Lake : 4.317E+015  hours   (1.799E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.85e-009       1.18         1000       
   Water     41.3            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.33e+003 hr




                    

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