ChemSpider 2D Image | AKOS BB-3068 | C13H21NO2

AKOS BB-3068

  • Molecular FormulaC13H21NO2
  • Average mass223.311 Da
  • Monoisotopic mass223.157227 Da
  • ChemSpider ID4989335

More details:

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

3-(3,4-Diethoxyphenyl)-1-propanamin [German] [ACD/IUPAC Name]
3-(3,4-Diethoxyphenyl)-1-propanamine [ACD/IUPAC Name]
3-(3,4-Diéthoxyphényl)-1-propanamine [French] [ACD/IUPAC Name]
3-(3,4-diethoxyphenyl)propan-1-amine
878684-94-7 [RN]
AKOS BB-3068
Benzenepropanamine, 3,4-diethoxy- [ACD/Index Name]
[878684-94-7] [RN]
3-(3,4-diethoxyphenyl)propylamine
3-(3,4-Diethoxy-phenyl)-propylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 10159597 [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: 328.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 166.6±32.4 °C
Index of Refraction: 1.508
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 223.5±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00013  (Modified Grain method)
    Subcooled liquid VP: 0.00064 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):  1736
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-009  atm-m3/mole
   Group Method:   3.08E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -6.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1135
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6390
   Biowin6 (MITI Non-Linear Model):   0.6064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9061
 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):  0.0853 Pa (0.00064 mm Hg)
  Log Koa (Koawin est  ): 9.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E-005 
       Octanol/air (Koa) model:  0.000433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00127 
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  0.0334 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.8138 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.383 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2328
      Log Koc:  3.367 

 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 = 1.363 (BCF = 23.05)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2842  hours   (118.4 days)
    Half-Life from Model Lake : 3.113E+004  hours   (1297 days)

 Removal In Wastewater Treatment:
    Total removal:               3.74  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.128           2.76         1000       
   Water     21.3            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.246           8.1e+003     0          
     Persistence Time: 988 hr

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