ChemSpider 2D Image | 3,4-Diethoxyaniline | C10H15NO2

3,4-Diethoxyaniline

  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID454390

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

3,4-Diethoxyanilin [German] [ACD/IUPAC Name]
3,4-Diethoxyaniline [ACD/IUPAC Name]
3,4-Diéthoxyaniline [French] [ACD/IUPAC Name]
3,4-Diethoxy-phenylamine
39052-12-5 [RN]
Aniline, 3,4-diethoxy-
Benzenamine, 3,4-diethoxy- [ACD/Index Name]
MFCD00026782 [MDL number]
"3,4-DIETHOXYANILINE"
"3,4-DIETHOXYANILINE"|"3,4-DIETHOXYANILINE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_005430 [DBID]
ZINC02166367 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 294.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 143.6±29.0 °C
Index of Refraction: 1.527
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.09
ACD/KOC (pH 5.5): 158.87
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.26
ACD/KOC (pH 7.4): 196.75
Polar Surface Area: 44 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 172.7±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000984  (Modified Grain method)
    Subcooled liquid VP: 0.00288 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):  1907
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  682.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-008  atm-m3/mole
   Group Method:   2.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.9537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5300
   Biowin6 (MITI Non-Linear Model):   0.4927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5208
 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):  0.384 Pa (0.00288 mm Hg)
  Log Koa (Koawin est  ): 8.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-006 
       Octanol/air (Koa) model:  2.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000282 
       Mackay model           :  0.000625 
       Octanol/air (Koa) model:  0.00205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.3468 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.79
      Log Koc:  1.896 

 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 = 0.611 (BCF = 4.088)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      302.2  hours   (12.59 days)
    Half-Life from Model Lake :       3410  hours   (142.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0919          1.21         1000       
   Water     37.7            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 694 hr




                    

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