ChemSpider 2D Image | 2-hydroxydesipramine | C18H22N2O

2-hydroxydesipramine

  • Molecular FormulaC18H22N2O
  • Average mass282.380 Da
  • Monoisotopic mass282.173218 Da
  • ChemSpider ID108234

More details:






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

1977-15-7 [RN]
2-hydroxydesipramine
2-hydroxy-desipramine
5-[3-(Methylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol [ACD/IUPAC Name]
5-[3-(Methylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol [German] [ACD/IUPAC Name]
5-[3-(Méthylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azépin-2-ol [French] [ACD/IUPAC Name]
5H-Dibenz[b,f]azepin-2-ol, 10,11-dihydro-5-[3-(methylamino)propyl]- [ACD/Index Name]
10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepin-2-ol
10,11-Dihydro-5-[3-(methylamino)propyl]-5H-dibenz[b,f]azepin-2-ol
11-(3-methylaminopropyl)-5,6-dihydrobenzo[b][1]benzazepin-8-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VO1Y07E90C [DBID]
BRN 5587391 [DBID]
GP 36329 [DBID]
UNII:VO1Y07E90C [DBID]
UNII-VO1Y07E90C [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 477.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 242.8±28.7 °C
Index of Refraction: 1.597
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.94
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.88
Polar Surface Area: 36 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 252.7±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.68E-008 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):  11.7
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.479 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.515E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -9.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7751
   Biowin2 (Non-Linear Model)     :   0.3967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1458
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7744
 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):  3.57E-006 Pa (2.68E-008 mm Hg)
  Log Koa (Koawin est  ): 13.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  2.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.5708 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.595 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1218
      Log Koc:  3.086 

 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 = 2.116 (BCF = 130.5)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.37E+007  hours   (3.904E+006 days)
    Half-Life from Model Lake : 1.022E+009  hours   (4.259E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00286         0.834        1000       
   Water     11.9            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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