ChemSpider 2D Image | 4-[Bis(1-naphthylmethyl)amino]butanoic acid | C26H25NO2

4-[Bis(1-naphthylmethyl)amino]butanoic acid

  • Molecular FormulaC26H25NO2
  • Average mass383.482 Da
  • Monoisotopic mass383.188538 Da
  • ChemSpider ID169575

More details:

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

4-[Bis(1-naphthylmethyl)amino]butanoic acid [ACD/IUPAC Name]
4-[Bis(1-naphthylmethyl)amino]butansäure [German] [ACD/IUPAC Name]
Acide 4-[bis(1-naphtylméthyl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[bis(1-naphthalenylmethyl)amino]- [ACD/Index Name]
129041-16-3 [RN]
15059-25-3 [RN]
4-(Bis(naphthalen-1-ylmethyl)amino)butanoic acid
4-[BIS(NAPHTHALEN-1-YLMETHYL)AMINO]BUTANOIC ACID
BUTANOIC ACID,4-[BIS(1-NAPHTHALENYLMETHYL)AMINO]-

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

Way 100252 [DBID]
Way-100252 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 310.3±26.8 °C
Index of Refraction: 1.674
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 81.62
ACD/KOC (pH 5.5): 177.29
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 47.22
ACD/KOC (pH 7.4): 102.57
Polar Surface Area: 41 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 319.1±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-015  (Modified Grain method)
    Subcooled liquid VP: 6.25E-012 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):  0.009556
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -11.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4324
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1805
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3247
 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):  8.33E-010 Pa (6.25E-012 mm Hg)
  Log Koa (Koawin est  ): 14.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E+003 
       Octanol/air (Koa) model:  140 
   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 = 204.1966 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 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    :  1.127E+006
      Log Koc:  6.052 

 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: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.86E+010  hours   (1.609E+009 days)
    Half-Life from Model Lake : 4.211E+011  hours   (1.755E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.0338          1.26         1000       
   Water     17.4            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.28            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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