ChemSpider 2D Image | 10-Methylundecyl 2-amino-5-hydroxybenzoate | C19H31NO3

10-Methylundecyl 2-amino-5-hydroxybenzoate

  • Molecular FormulaC19H31NO3
  • Average mass321.454 Da
  • Monoisotopic mass321.230408 Da
  • ChemSpider ID167013

More details:






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

10-Methylundecyl 2-amino-5-hydroxybenzoate [ACD/IUPAC Name]
10-Methylundecyl-2-amino-5-hydroxybenzoat [German] [ACD/IUPAC Name]
2-Amino-5-hydroxybenzoate de 10-méthylundécyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-amino-5-hydroxy-, 10-methylundecyl ester [ACD/Index Name]
148915-78-0 [RN]
178269-54-0 [RN]
BU 4601 C
BU-4601 C
Isolauryl 5-hydroxyanthranilate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 471.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 238.8±24.6 °C
Index of Refraction: 1.525
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27179.70
ACD/KOC (pH 5.5): 51927.21
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26827.30
ACD/KOC (pH 7.4): 51253.95
Polar Surface Area: 73 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 310.0±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-009  (Modified Grain method)
    Subcooled liquid VP: 2.2E-007 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):  0.004305
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-011  atm-m3/mole
   Group Method:   4.66E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.838E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -8.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6507
   Biowin2 (Non-Linear Model)     :   0.8213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4256
   Biowin6 (MITI Non-Linear Model):   0.2929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4335
 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):  2.93E-005 Pa (2.2E-007 mm Hg)
  Log Koa (Koawin est  ): 16.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  5.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.787 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9596 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.443E+004
      Log Koc:  4.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.676E-002  L/mol-sec
  Kb Half-Life at pH 8:     299.766  days   
  Kb Half-Life at pH 7:       8.207  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.747 (BCF = 558.6)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.253E+007  hours   (9.386E+005 days)
    Half-Life from Model Lake : 2.457E+008  hours   (1.024E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.000889        6.42         1000       
   Water     1.66            900          1000       
   Soil      40.4            1.8e+003     1000       
   Sediment  57.9            8.1e+003     0          
     Persistence Time: 4.04e+003 hr




                    

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