ChemSpider 2D Image | ORI-1313 | C26H28N2

ORI-1313

  • Molecular FormulaC26H28N2
  • Average mass368.514 Da
  • Monoisotopic mass368.225250 Da
  • ChemSpider ID8017946

More details:






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

1,4-Butanediamine, N1,N4-bis(1-naphthalenylmethyl)- [ACD/Index Name]
287968-59-6 [RN]
2ODT51343C
N,N'-Bis(1-naphthylmethyl)-1,4-butandiamin [German] [ACD/IUPAC Name]
N,N'-Bis(1-naphthylmethyl)-1,4-butanediamine [ACD/IUPAC Name]
N,N'-Bis(1-naphtylméthyl)-1,4-butanediamine [French] [ACD/IUPAC Name]
N,N'-bis(naphthalen-1-ylmethyl)butane-1,4-diamine
ORI-1313
N,N'-Bis-naphthalen-1-ylmethyl-butane-1,4-diamine
UNII:2ODT51343C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 559.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 350.3±18.6 °C
Index of Refraction: 1.647
Molar Refractivity: 121.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 2.75
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 5.41
ACD/KOC (pH 7.4): 12.16
Polar Surface Area: 24 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 334.8±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-011  (Modified Grain method)
    Subcooled liquid VP: 6.19E-009 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):  0.0251
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.732E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -10.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8798
   Biowin2 (Non-Linear Model)     :   0.4989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1163
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0561
 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):  8.25E-007 Pa (6.19E-009 mm Hg)
  Log Koa (Koawin est  ): 16.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63 
       Octanol/air (Koa) model:  1.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.9120 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.013 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.356E+007
      Log Koc:  7.526 

 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 = 3.969 (BCF = 9304)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.059E+009  hours   (8.577E+007 days)
    Half-Life from Model Lake : 2.246E+010  hours   (9.357E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.000448        0.934        1000       
   Water     3.1             900          1000       
   Soil      47.4            1.8e+003     1000       
   Sediment  49.5            8.1e+003     0          
     Persistence Time: 3.41e+003 hr




                    

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