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Search term: VCRYPZHLSGMRQY-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2,3,4,7,8,9,10,11-Octahydro-1H-cyclohepta[4,5]thieno[2,3-b]quinolin-12-amine | C16H20N2S

2,3,4,7,8,9,10,11-Octahydro-1H-cyclohepta[4,5]thieno[2,3-b]quinolin-12-amine

  • Molecular FormulaC16H20N2S
  • Average mass272.408 Da
  • Monoisotopic mass272.134705 Da
  • ChemSpider ID771228

More details:

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

1H-Cyclohepta[4,5]thieno[2,3-b]quinolin-12-amine, 2,3,4,7,8,9,10,11-octahydro- [ACD/Index Name]
2,3,4,7,8,9,10,11-Octahydro-1H-cyclohepta[4,5]thieno[2,3-b]chinolin-12-amin [German] [ACD/IUPAC Name]
2,3,4,7,8,9,10,11-Octahydro-1H-cyclohepta[4,5]thiéno[2,3-b]quinoléin-12-amine [French] [ACD/IUPAC Name]
2,3,4,7,8,9,10,11-Octahydro-1H-cyclohepta[4,5]thieno[2,3-b]quinolin-12-amine [ACD/IUPAC Name]
1,2,3,4,7,8,9,10,11-nonahydrocyclohepta[1,2-d]quinolino[2,3-b]thiophene-12-ylamine
1,3,4,6,7,8,9,10-Octahydro-2H-11-thia-12-aza-naphtho[2,3-a]azulen-5-ylamine
384847-18-1 [RN]
cid_882871
GNF-NITD 101

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

AE-848/40773123 [DBID]
EU-0076175 [DBID]
MLS000573582 [DBID]
SMR000195371 [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: 503.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.2±30.1 °C
    Index of Refraction: 1.679
    Molar Refractivity: 83.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.50
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 4.31
    ACD/KOC (pH 5.5): 19.34
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 8.12
    ACD/KOC (pH 7.4): 36.45
    Polar Surface Area: 67 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 219.9±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-005 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):  0.8813
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.505E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -5.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7717
   Biowin2 (Non-Linear Model)     :   0.5623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1125
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0667
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.00757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.9605 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.633 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.616249 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     39.654 Min
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.779E+005
      Log Koc:  5.250 

 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 = 3.180 (BCF = 1513)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.111E+004  hours   (462.9 days)
    Half-Life from Model Lake : 1.213E+005  hours   (5055 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.24  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       0.0127          0.391        1000       
   Water     11.3            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  28.2            8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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