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- Non-standard isotope

methan-d₃-amine, N-(methyl-d₃)-N-nitroso-

ChemSpider ID: 129143
Molecular Formula: C₂D₆N₂O
Average mass: 80.118797 Da
Monoisotopic mass: 80.08567 Da
Systematic name

N-(²H₃)Methyl-N-nitroso(²H₃)methanamine
SMILES and InChIs

SMILES:

[2H]C([2H])([2H])N(N=O)C([2H])([2H])[2H] Copied

Std. InChI:

InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3/i1D3,2D3 Copied

Std. InChIKey:

UMFJAHHVKNCGLG-WFGJKAKNSA-N Copied
Cite this record
CSID:129143, http://www.chemspider.com/Chemical-Structure.129143.html (accessed 12:47, May 22, 2013) Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-0.496	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.50	ACD/LogD (pH 7.4):	-0.50
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	12.81	ACD/KOC (pH 7.4):	12.81
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	32.67 Å²
Index of Refraction:	1.427	Molar Refractivity:	19.248 cm³
Molar Volume:	74.956 cm³	Polarizability:	7.631 10^-24cm³
Surface Tension:	30.4459991455078 dyne/cm	Density:	1.069 g/cm³
Flash Point:	36.125 °C	Enthalpy of Vaporization:	37.281 kJ/mol
Boiling Point:	151.999 °C at 760 mmHg	Vapour Pressure:	4.56099987030029 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.64
    Log Kow (Exper. database match) =  -0.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  154 deg C
    VP  (exp database):  2.70E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.104e+005
       log Kow used: -0.57 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (24 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5674e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-006  atm-m3/mole
   Group Method:   1.20E-006  atm-m3/mole
   Exper Database: 1.82E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (exp database)
  Log Kaw used:  -4.128  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1878
   Biowin2 (Non-Linear Model)     :   0.2138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2880
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  360 Pa (2.7 mm Hg)
  Log Koa (Koawin est  ): 3.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-009 
       Octanol/air (Koa) model:  8.87E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-007 
       Mackay model           :  6.67E-007 
       Octanol/air (Koa) model:  7.1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5296 E-12 cm3/molecule-sec
      Half-Life =     4.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.21
      Log Koc:  1.582 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.57 (expkow database)

 Volatilization from Water:
    Henry LC:  1.82E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      277.8  hours   (11.57 days)
    Half-Life from Model Lake :       3102  hours   (129.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.47            101          1000       
   Water     52.8            900          1000       
   Soil      43.6            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 593 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.15
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.09
Serine Proteases	Thrombin	1ba8	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Serine Proteases	Trypsin	1bju	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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methan-d₃-amine, N-(methyl-d₃)-N-nitroso-

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methan-d3-amine, N-(methyl-d3)-N-nitroso-

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methan-d₃-amine, N-(methyl-d₃)-N-nitroso-