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Search term: MF = 'C_{18}H_{23}N_{3}S'
ChemSpider 2D Image | N,N-dimethyl-3-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)thio]-1-propanamine | C18H23N3S

N,N-dimethyl-3-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)thio]-1-propanamine

  • Molecular FormulaC18H23N3S
  • Average mass313.460 Da
  • Monoisotopic mass313.161255 Da
  • ChemSpider ID1516731

More details:

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

1-Propanamine, 3-[(6,7-dihydro-2-phenyl-5H-cyclopenta[d]pyrimidin-4-yl)thio]-N,N-dimethyl- [ACD/Index Name]
N,N-Dimethyl-3-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]-1-propanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-3-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]-1-propanamine [ACD/IUPAC Name]
N,N-Diméthyl-3-[(2-phényl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]-1-propanamine [French] [ACD/IUPAC Name]
N,N-dimethyl-3-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)thio]-1-propanamine
844448-99-3 [RN]
Dimethyl-[3-(2-phenyl-6,7-dihydro-5H-cyclopentapyrimidin-4-ylsulfanyl)-propyl]-amine
dimethyl-[3-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)thio]propyl]amine
N,N-dimethyl-3-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]propan-1-amine

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

MLS000332122 [DBID]
SMR000221562 [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: 383.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 185.8±27.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 93.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.20
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 6.49
    ACD/KOC (pH 7.4): 36.21
    Polar Surface Area: 54 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 56.7±5.0 dyne/cm
    Molar Volume: 267.1±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-008  (Modified Grain method)
    Subcooled liquid VP: 9.58E-007 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):  17.47
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.194E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -8.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6305
   Biowin2 (Non-Linear Model)     :   0.3291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1240  (months      )
   Biowin4 (Primary Survey Model) :   2.9753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2068
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9425
 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):  0.000128 Pa (9.58E-007 mm Hg)
  Log Koa (Koawin est  ): 12.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.459 
       Mackay model           :  0.653 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.1481 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.885E+004
      Log Koc:  4.995 

 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 = 2.705 (BCF = 506.5)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.561E+006  hours   (2.734E+005 days)
    Half-Life from Model Lake : 7.157E+007  hours   (2.982E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00147         2.49         1000       
   Water     7.94            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.51            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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