ChemSpider 2D Image | 2-Aminoisophthalic acid | C15H24N2O2

2-Aminoisophthalic acid

  • Molecular FormulaC15H24N2O2
  • Average mass264.363 Da
  • Monoisotopic mass264.183777 Da
  • ChemSpider ID2041862

More details:

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

1-(2,6-Dimethoxybenzyl)-N-methyl-4-piperidinamin [German] [ACD/IUPAC Name]
1-(2,6-Dimethoxybenzyl)-N-methyl-4-piperidinamine [ACD/IUPAC Name]
1-(2,6-Diméthoxybenzyl)-N-méthyl-4-pipéridinamine [French] [ACD/IUPAC Name]
1-(2,6-dimethoxybenzyl)-N-methylpiperidin-4-amine
2-Aminoisophthalic acid [ACD/IUPAC Name]
397245-00-0 [RN]
4-Piperidinamine, 1-[(2,6-dimethoxyphenyl)methyl]-N-methyl- [ACD/Index Name]
[397245-00-0] [RN]
{1-[(2,6-dimethoxyphenyl)methyl](4-piperidyl)}methylamine
1-(2,6-Dimethoxybenzyl)-N-methylpiperidine-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00817808 [DBID]
MFCD01319290 [DBID]
Peakdale1_000972 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 357.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 169.8±27.9 °C
Index of Refraction: 1.543
Molar Refractivity: 77.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 34 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 245.3±5.0 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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-005  (Modified Grain method)
    Subcooled liquid VP: 9.8E-005 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):  2697
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15390 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.316E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -10.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8341
   Biowin2 (Non-Linear Model)     :   0.9333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3261
   Biowin6 (MITI Non-Linear Model):   0.0777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6784
 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):  0.0131 Pa (9.8E-005 mm Hg)
  Log Koa (Koawin est  ): 12.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.387 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00822 
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 392.1001 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.641 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4466
      Log Koc:  3.650 

 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 = 0.987 (BCF = 9.698)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.967E+008  hours   (1.653E+007 days)
    Half-Life from Model Lake : 4.327E+009  hours   (1.803E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       2.18e-005       0.655        1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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