ChemSpider 2D Image | N-(2,2-Diethoxyethyl)aniline | C12H19NO2

N-(2,2-Diethoxyethyl)aniline

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID453557

More details:

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

ANILINOACETALDEHYDE DIETHYL ACETAL
Benzenamine, N-(2,2-diethoxyethyl)- [ACD/Index Name]
N-(2,2-Diethoxyethyl)anilin [German] [ACD/IUPAC Name]
N-(2,2-Diethoxyethyl)aniline [ACD/IUPAC Name]
N-(2,2-Diéthoxyéthyl)aniline [French] [ACD/IUPAC Name]
22758-34-5 [RN]
ANILINOACETALDEHYDEDIETHYLACETAL
MFCD00051601 [MDL number]
N-phenyl-2-aminoacetaldehyde diethylacetal
N-Phenylaminoacetaldehyde diethyl acetal

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

CCRIS 4693 [DBID]
ZINC02510113 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 320.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 131.7±14.6 °C
Index of Refraction: 1.523
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.45
ACD/KOC (pH 5.5): 532.15
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.20
ACD/KOC (pH 7.4): 540.95
Polar Surface Area: 30 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 204.5±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00201  (Modified Grain method)
    Subcooled liquid VP: 0.00399 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):  774.1
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4436.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.150E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -6.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1525
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0742
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4622
 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):  0.532 Pa (0.00399 mm Hg)
  Log Koa (Koawin est  ): 8.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-006 
       Octanol/air (Koa) model:  8.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000204 
       Mackay model           :  0.000451 
       Octanol/air (Koa) model:  0.0071 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.4223 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.86
      Log Koc:  1.109 

 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 = 0.837 (BCF = 6.866)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+005  hours   (5252 days)
    Half-Life from Model Lake : 1.375E+006  hours   (5.73E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0485          3.45         1000       
   Water     24.9            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.0961          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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