ChemSpider 2D Image | (4-[2-Hydroxy-3-(4-Methoxyphenoxy)Propyl]-1,4-Diazepan-1-Yl)(2-Thienyl)Methanone | C20H26N2O4S

(4-[2-Hydroxy-3-(4-Methoxyphenoxy)Propyl]-1,4-Diazepan-1-Yl)(2-Thienyl)Methanone

  • Molecular FormulaC20H26N2O4S
  • Average mass390.496 Da
  • Monoisotopic mass390.161316 Da
  • ChemSpider ID2073456

More details:

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

(4-[2-Hydroxy-3-(4-Methoxyphenoxy)Propyl]-1,4-Diazepan-1-Yl)(2-Thienyl)Methanone
{4-[2-Hydroxy-3-(4-methoxyphenoxy)propyl]-1,4-diazepan-1-yl}(2-thienyl)methanon [German] [ACD/IUPAC Name]
{4-[2-Hydroxy-3-(4-methoxyphenoxy)propyl]-1,4-diazepan-1-yl}(2-thienyl)methanone [ACD/IUPAC Name]
{4-[2-Hydroxy-3-(4-méthoxyphénoxy)propyl]-1,4-diazépan-1-yl}(2-thiényl)méthanone [French] [ACD/IUPAC Name]
646455-98-3 [RN]
Methanone, [hexahydro-4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1H-1,4-diazepin-1-yl]-2-thienyl- [ACD/Index Name]
(4-(2-Hydroxy-3-(4-methoxyphenoxy)propyl)-1,4-diazepan-1-yl)(thiophen-2-yl)methanone
[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

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

MFCD01763477 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 591.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.4±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 16.75
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 18.87
ACD/KOC (pH 7.4): 268.02
Polar Surface Area: 90 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 317.2±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-013  (Modified Grain method)
    Subcooled liquid VP: 2.77E-011 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):  227.6
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3389.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.470E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -17.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9891
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0709  (months      )
   Biowin4 (Primary Survey Model) :   3.4855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3485
   Biowin6 (MITI Non-Linear Model):   0.0954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7794
 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):  3.69E-009 Pa (2.77E-011 mm Hg)
  Log Koa (Koawin est  ): 19.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  812 
       Octanol/air (Koa) model:  3.99E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.4241 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  977.5
      Log Koc:  2.990 

 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 = -0.279 (BCF = 0.5258)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.135E+016  hours   (1.306E+015 days)
    Half-Life from Model Lake :  3.42E+017  hours   (1.425E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.67e-008       1.52         1000       
   Water     36.9            1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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