ChemSpider 2D Image | (S)-rocastine | C13H19N3OS

(S)-rocastine

  • Molecular FormulaC13H19N3OS
  • Average mass265.375 Da
  • Monoisotopic mass265.124878 Da
  • ChemSpider ID18558074

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[2-(Dimethylamino)ethyl]-4-methyl-3,4-dihydropyrido[3,2-f][1,4]oxazepin-5(2H)-thion [German] [ACD/IUPAC Name]
(2S)-2-[2-(Dimethylamino)ethyl]-4-methyl-3,4-dihydropyrido[3,2-f][1,4]oxazepine-5(2H)-thione [ACD/IUPAC Name]
(2S)-2-[2-(Diméthylamino)éthyl]-4-méthyl-3,4-dihydropyrido[3,2-f][1,4]oxazépine-5(2H)-thione [French] [ACD/IUPAC Name]
(S)-rocastine
104712-65-4 [RN]
Pyrido[3,2-f]-1,4-oxazepine-5(2H)-thione, 2-[2-(dimethylamino)ethyl]-3,4-dihydro-4-methyl-, (2S)- [ACD/Index Name]
(2R)-2-(2-dimethylaminoethyl)-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
(2S)-2-[2-(dimethylamino)ethyl]-4-methyl-2H,3H,4H,5H-pyrido[3,2-f][1,4]oxazepine-5-thione
8-(2-Dimethylamino-ethyl)-6-methyl-7,8-dihydro-6H-9-oxa-1,6-diaza-benzocycloheptene-5-thione
91833-49-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

205AJH1K35 [DBID]
UNII:205AJH1K35 [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: 379.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 183.0±30.7 °C
Index of Refraction: 1.608
Molar Refractivity: 76.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -1.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 61 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 220.2±5.0 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) =  1.70
    Log Kow (Exper. database match) =  1.08
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-007  (Modified Grain method)
    Subcooled liquid VP: 7.58E-006 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):  2.364e+004
       log Kow used: 1.08 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2018e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.096E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (exp database)
  Log Kaw used:  -10.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6034
   Biowin2 (Non-Linear Model)     :   0.5791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0314  (months      )
   Biowin4 (Primary Survey Model) :   3.4407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2831
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5412
 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):  0.00101 Pa (7.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00297 
       Octanol/air (Koa) model:  0.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0968 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.3745 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  658.9
      Log Koc:  2.819 

 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 = 0.132 (BCF = 1.354)
       log Kow used: 1.08 (expkow database)

 Volatilization from Water:
    Henry LC:  5.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.856E+009  hours   (7.732E+007 days)
    Half-Life from Model Lake : 2.024E+010  hours   (8.435E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.06e-006       1.42         1000       
   Water     42.2            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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