3,4-Dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole C10H10N2S structure

C10H10N2S structure
Molecular Formula C10H10N2S
Average mass 190.265 Da
Density 1.4±0.1 g/cm3
Boiling Point 340.5±25.0 °C at 760 mmHg
Flash Point 159.7±23.2 °C
Molar Refractivity 55.8±0.5 cm3
Polarizability 22.1±0.5 10-24cm3
Surface Tension 57.2±7.0 dyne/cm
Molar Volume 138.0±7.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 340.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.7±23.2 °C
Index of Refraction: 1.743
Molar Refractivity: 55.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.51
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 7.46
ACD/KOC (pH 7.4): 88.19
Polar Surface Area: 41 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 138.0±7.0 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) = 3.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 305.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000215 (Modified Grain method)
Subcooled liquid VP: 0.00145 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): 43.45
log Kow used: 3.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 81.664 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.20E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.239E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.57 (KowWin est)
Log Kaw used: -5.883 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.453
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6570
Biowin2 (Non-Linear Model) : 0.5761
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7787 (weeks )
Biowin4 (Primary Survey Model) : 3.5732 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2382
Biowin6 (MITI Non-Linear Model): 0.1447
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0943
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): 0.193 Pa (0.00145 mm Hg)
Log Koa (Koawin est ): 9.453
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E-005 
Octanol/air (Koa) model: 0.000697 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00056 
Mackay model : 0.00124 
Octanol/air (Koa) model: 0.0528 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.2537 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.243 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0009 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1065
Log Koc: 3.027 
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 = 2.052 (BCF = 112.7)
log Kow used: 3.57 (estimated)
Volatilization from Water:
Henry LC: 3.2E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.524E+004 hours (1052 days)
Half-Life from Model Lake : 2.754E+005 hours (1.148E+004 days)
Removal In Wastewater Treatment:
Total removal: 14.73 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.53 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 0.17 2.49 1000 
Water 21.9 360 1000 
Soil 76.8 720 1000 
Sediment 1.12 3.24e+003 0 
Persistence Time: 534 hr

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