ChemSpider 2D Image | Lavendustin C6 | C20H25NO5

Lavendustin C6

  • Molecular FormulaC20H25NO5
  • Average mass359.416 Da
  • Monoisotopic mass359.173279 Da
  • ChemSpider ID112642

More details:

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

144676-04-0 [RN]
5-[(2,5-Dihydroxybenzyl)(hexyl)amino]-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
5-[(2,5-Dihydroxybenzyl)(hexyl)amino]-2-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 5-[(2,5-dihydroxybenzyl)(hexyl)amino]-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[(2,5-dihydroxyphenyl)methyl]hexylamino]-2-hydroxy- [ACD/Index Name]
Lavendustin C6
5-[(2,5-dihydroxybenzyl)-hexyl-amino]-2-hydroxy-benzoic acid
5-[(2,5-dihydroxyphenyl)methyl-hexylamino]-2-hydroxybenzoic acid
5-[(2,5-dihydroxyphenyl)methyl-hexyl-amino]-2-hydroxy-benzoic acid
5-{[(2,5-DIHYDROXYPHENYL)METHYL](HEXYL)AMINO}-2-HYDROXYBENZOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IRH67TZ6EF [DBID]
UNII:IRH67TZ6EF [DBID]
UNII-IRH67TZ6EF [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 336.7±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 7.95
ACD/KOC (pH 5.5): 28.27
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 2.33
ACD/KOC (pH 7.4): 8.30
Polar Surface Area: 101 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 278.5±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
    Subcooled liquid VP: 1.91E-011 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):  1.167
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013014 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.093E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -16.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0039
   Biowin2 (Non-Linear Model)     :   0.9355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7054  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3688
   Biowin6 (MITI Non-Linear Model):   0.1174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5783
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 21.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  6.89E+008 
   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 = 110.4012 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.816E+004
      Log Koc:  4.450 

 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: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.364E+015  hours   (5.682E+013 days)
    Half-Life from Model Lake : 1.488E+016  hours   (6.198E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       3.65e-007       2.33         1000       
   Water     8.28            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  17.8            8.1e+003     0          
     Persistence Time: 2.22e+003 hr

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