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Search term: MF = 'C_{21}H_{16}N_{2}S'
ChemSpider 2D Image | 1,3-Di-1-naphthylthiourea | C21H16N2S

1,3-Di-1-naphthylthiourea

  • Molecular FormulaC21H16N2S
  • Average mass328.430 Da
  • Monoisotopic mass328.103424 Da
  • ChemSpider ID2298558

More details:

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

1,3-di-1-naphthyl-2-thiourea
1,3-Di-1-naphthylthioharnstoff [German] [ACD/IUPAC Name]
1,3-Di-1-naphthylthiourea [ACD/IUPAC Name]
1,3-Di-1-naphtylthiourée [French] [ACD/IUPAC Name]
1240-37-5 [RN]
214-986-7 [EINECS]
Thiourea, N,N'-di-1-naphthalenyl- [ACD/Index Name]
1,3-Bis(1-naphthyl)-2-thiourea
1,3-BIS(NAPHTHALEN-1-YL)THIOUREA
1,3-DI-NAPHTHALEN-1-YL-2-THIOUREA
More...

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

AI3-24028 [DBID]
BRN 1008875 [DBID]
NCIOpen2_009023 [DBID]
NSC 74417 [DBID]
NSC74417 [DBID]
ZINC01620756 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 525.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.7±25.4 °C
Index of Refraction: 1.830
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2920.08
ACD/KOC (pH 5.5): 10522.63
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2919.52
ACD/KOC (pH 7.4): 10520.62
Polar Surface Area: 56 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 246.0±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
    MP  (exp database):  207.5 deg C
    Subcooled liquid VP: 1.86E-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):  0.01144
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1844e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.159E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -7.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8013
   Biowin2 (Non-Linear Model)     :   0.7381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0233
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0678
 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):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 13.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  4.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.347E+005
      Log Koc:  5.803 

 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 = 3.585 (BCF = 3850)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.317E+006  hours   (9.653E+004 days)
    Half-Life from Model Lake : 2.527E+007  hours   (1.053E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.0232          1.28         1000       
   Water     6.31            900          1000       
   Soil      47.7            1.8e+003     1000       
   Sediment  46              8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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